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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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2 USDMF

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Chemistry

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Also known as: 280782-97-0, Cs 917, Zinc79045526, Hy-14955, Cs-0003655, Ethyl (2s)-2-[[[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]-[[(2s)-1-ethoxy-1-oxopropan-2-yl]amino]phosphanyl]amino]propanoate

Molecular Formula

C₂₁H₃₃N₄O₅PS

Molecular Weight

484.6 g/mol

InChI Key

JGCMEVUWRCNKKE-KBPBESRZSA-N

1 2D Structure

Managlinat Dialanetil

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (2S)-2-[[[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphanyl]amino]propanoate

2.1.2 InChI

InChI=1S/C21H33N4O5PS/c1-7-28-19(26)13(5)24-31(25-14(6)20(27)29-8-2)17-10-9-15(30-17)18-16(11-12(3)4)32-21(22)23-18/h9-10,12-14,24-25H,7-8,11H2,1-6H3,(H2,22,23)/t13-,14-/m0/s1

2.1.3 InChI Key

JGCMEVUWRCNKKE-KBPBESRZSA-N

2.1.4 Canonical SMILES

CCOC(=O)C(C)NP(C1=CC=C(O1)C2=C(SC(=N2)N)CC(C)C)NC(C)C(=O)OCC

2.1.5 Isomeric SMILES

CCOC(=O)[C@H](C)NP(C1=CC=C(O1)C2=C(SC(=N2)N)CC(C)C)N[C@@H](C)C(=O)OCC

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Cs 917

2. Cs-917

3. Cs917 Cpd

4. Gp 3034

5. Gp-3034

6. Gp3034

7. Managlinat Dialanetil

8. Mb 06322

9. Mb-06322

10. Mb-6322

11. Mb06322

12. N,n'-((5-(2-amino-5-(2-methylpropyl)-4-thiazolyl)-2-furanyl)phosphinylidene)bis(alanine) Diethyl Ester

13. R 132917

14. R-132917

15. R132917

2.2.2 Depositor-Supplied Synonyms

1. 280782-97-0

2. Cs 917

3. Zinc79045526

4. Hy-14955

5. Cs-0003655

6. Ethyl (2s)-2-[[[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]-[[(2s)-1-ethoxy-1-oxopropan-2-yl]amino]phosphanyl]amino]propanoate

2.3 Create Date

2014-03-07

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₃N₄O₅PS
Molecular Weight	484.6 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	14
Exact Mass	484.19092834 g/mol
Monoisotopic Mass	484.19092834 g/mol
Topological Polar Surface Area	157 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	591
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1