CAS 868540-16-3

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Also known as: 868540-16-3, Cflz-567, (alphas)-alpha-[(4-morpholinylacetyl)amino]benzenebutanoyl-l-leucyl-l-phenylalanine, (s)-2-((s)-4-methyl-2-((s)-2-(2-morpholinoacetamido)-4-phenylbutanamido)pentanamido)-3-phenylpropanoic acid., C31h42n4o6, (2s)-2-[[(2s)-4-methyl-2-[[(2s)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid

Molecular Formula

C₃₁H₄₂N₄O₆

Molecular Weight

566.7 g/mol

InChI Key

MIVQDKORYUSPTQ-QKDODKLFSA-N

1 2D Structure

CAS 868540-16-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid

2.1.2 InChI

InChI=1S/C31H42N4O6/c1-22(2)19-26(30(38)34-27(31(39)40)20-24-11-7-4-8-12-24)33-29(37)25(14-13-23-9-5-3-6-10-23)32-28(36)21-35-15-17-41-18-16-35/h3-12,22,25-27H,13-21H2,1-2H3,(H,32,36)(H,33,37)(H,34,38)(H,39,40)/t25-,26-,27-/m0/s1

2.1.3 InChI Key

MIVQDKORYUSPTQ-QKDODKLFSA-N

2.1.4 Canonical SMILES

CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CCC2=CC=CC=C2)NC(=O)CN3CCOCC3

2.1.5 Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCC2=CC=CC=C2)NC(=O)CN3CCOCC3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 868540-16-3

2. Cflz-567

3. (alphas)-alpha-[(4-morpholinylacetyl)amino]benzenebutanoyl-l-leucyl-l-phenylalanine

4. (s)-2-((s)-4-methyl-2-((s)-2-(2-morpholinoacetamido)-4-phenylbutanamido)pentanamido)-3-phenylpropanoic Acid.

5. C31h42n4o6

6. (2s)-2-[[(2s)-4-methyl-2-[[(2s)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic Acid

7. Schembl84543

8. Bcp09712

9. Cs-m2882

10. Mfcd28137654

11. Akos025396663

12. Ds-8572

13. (s)-2-((s)-4-methyl-2-((s)-2-(2-morpholinoacetamido)-4-phenylbutanamido)pentanamido)-3-phenyipropanoic Acid

14. Ac-28808

15. A863023

16. (

17. As)-

18. A-[[2-(4-morpholinyl)acetyl]amino]benzenebutanoyl-l-leucyl-

19. (s)-2-((s)-4-methyl-2-((s)-2-(2-morpholinoacetamido)-4-phenylbutanamido)pentanamido)-3-phenylpropanoicacid

20. Lphenylalanine (s)(4morpholinylacetyl)aminobenzenebutanoyllleucyl (9ci);(s)-2-((s)-4-methyl-2-((s)-2-(2-morpholinoacetamido)-4-phenylbutanamido)pentanamido)-3-phenylpropanoic Acid

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₄₂N₄O₆
Molecular Weight	566.7 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	15
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	137
Heavy Atom Count	41
Formal Charge	0
Complexity	835
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1