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Chemistry

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Also known as: 106128-89-6, Chembl106124, (5s,8s,14s,17s,20s)-14,17-dibenzyl-5-carbamoyl-20-(carboxymethyl)-8-isobutyl-15-methyl-7,10,13,16,19,22-hexaoxo-2-thia-6,9,12,15,18,21-hexaazapentacosan-25-oic acid, Succinyl-6-asp-8-me-phe-substance p (6-11), Substance p (6-11), succinyl-asp(6)-me-phe(8)-, Substance p (6-11), succinyl-aspartyl(6)-methylphenylalanine(8)-

Molecular Formula

C₄₀H₅₅N₇O₁₁S

Molecular Weight

842.0 g/mol

InChI Key

HMHYXLVEFVGOPM-QKUYTOGTSA-N

1 2D Structure

Natalizumab

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid

2.1.2 InChI

InChI=1S/C40H55N7O11S/c1-24(2)19-28(37(55)45-27(36(41)54)17-18-59-4)44-33(49)23-42-39(57)31(21-26-13-9-6-10-14-26)47(3)40(58)30(20-25-11-7-5-8-12-25)46-38(56)29(22-35(52)53)43-32(48)15-16-34(50)51/h5-14,24,27-31H,15-23H2,1-4H3,(H2,41,54)(H,42,57)(H,43,48)(H,44,49)(H,45,55)(H,46,56)(H,50,51)(H,52,53)/t27-,28-,29-,30-,31-/m0/s1

2.1.3 InChI Key

HMHYXLVEFVGOPM-QKUYTOGTSA-N

2.1.4 Canonical SMILES

CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)O)NC(=O)CCC(=O)O

2.1.5 Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Substance P (6-11), Succinyl-asp(6)-me-phe(8)-

2. Substance P (6-11), Succinyl-aspartyl(6)-methylphenylalanine(8)-

3. Succinyl-6-asp-8-me-phe-substance P (6-11)

2.2.2 Depositor-Supplied Synonyms

1. 106128-89-6

2. Chembl106124

3. (5s,8s,14s,17s,20s)-14,17-dibenzyl-5-carbamoyl-20-(carboxymethyl)-8-isobutyl-15-methyl-7,10,13,16,19,22-hexaoxo-2-thia-6,9,12,15,18,21-hexaazapentacosan-25-oic Acid

4. Succinyl-6-asp-8-me-phe-substance P (6-11)

5. Substance P (6-11), Succinyl-asp(6)-me-phe(8)-

6. Substance P (6-11), Succinyl-aspartyl(6)-methylphenylalanine(8)-

7. Gtpl2127

8. Schembl5238634

9. Dtxsid80909926

10. Suc[asp6,mephe3]sp(6-11)

11. Hy-p0187

12. Suc[asp6,mephe3]sp(6-11))

13. Bdbm50052524

14. Mfcd00076799

15. Zinc95615286

16. Cs-8091

17. (3s)-4-[[(2s)-1-[[(2s)-1-[[2-[[(2s)-1-[[(2s)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[(4-hydroxy-4-oxobutanoyl)amino]-4-oxobutanoic Acid

18. 4-10-neuromedin B (swine Spinal Cord), N-(3-carboxy-1-oxopropyl)-6-(n-methyl-l-phenylalanine)-7-de-l-valine-

19. L-methioninamide, N-(3-carboxy-1-oxopropyl)-l-alpha-aspartyl-l-phenylalanyl-n-methyl-l-phenylalanylglycyl-l-leucyl-

20. N-(3-carboxy-1-oxopropyl)-6-(n-methyl-l-phenylalanine)-7-de-l-valine-4-10-neuromedin B (swine Spinal Cord)

21. B6580

22. A16945

23. Succinyl-(asp6,n-me-phe8)-substance P (6-11)

24. J-001543

25. Q27088780

26. (3s)-4-[[(2s)-1-[[(2s)-1-[[2-[[(2s)-1-[[(2s)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic Acid

27. (s)-n-((s)-1-{[(s)-1-({[(s)-1-((s)-1-carbamoyl-3-methylsulfanyl-propylcarbamoyl)-3-methyl-butylcarbamoyl]-methyl}-carbamoyl)-2-phenyl-ethyl]-methyl-carbamoyl}-2-phenyl-ethyl)-3-(3-carboxy-propionylamino)-succinamic Acid

28. 4-({14-benzyl-7,10,13-trihydroxy-5-[hydroxy(imino)methyl]-15-methyl-8-(2-methylpropyl)-16-oxo-18-phenyl-2-thia-6,9,12,15-tetraazaoctadeca-6,9,12-trien-17-yl}imino)-3-[(3-carboxy-1-hydroxypropylidene)amino]-4-hydroxybutanoic Acid

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₄₀H₅₅N₇O₁₁S
Molecular Weight	842.0 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	26
Exact Mass	841.36802677 g/mol
Monoisotopic Mass	841.36802677 g/mol
Topological Polar Surface Area	309 Å²
Heavy Atom Count	59
Formal Charge	0
Complexity	1450
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1