N-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]-2-methylpentanediamide

C40H53ClN6O6S — CID 167677903

About N-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]-2-methylpentanediamide

N-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]-2-methylpentanediamide (PubChem CID 167677903) has the molecular formula C40H53ClN6O6S and a molecular weight of 781.42 g/mol. Its IUPAC name is N-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]-2-methylpentanediamide.

Molecular Properties

• Compound Name: N-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]-2-methylpentanediamide
• PubChem CID: 167677903
• Molecular Formula: C40H53ClN6O6S
• Molecular Weight: 781.42 g/mol
• Exact Mass: 780.34
• IUPAC Name: N-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]-2-methylpentanediamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCc2cccc(NC(=O)C(C)CCC(N)=O)c2Cl)C(C)(C)C)cc1
• InChI: InChI=1S/C40H53ClN6O6S/c1-23(14-19-32(42)49)37(51)45-30-12-9-11-27(34(30)41)10-7-8-13-33(50)46-36(40(4,5)6)39(53)47-21-29(48)20-31(47)38(52)44-24(2)26-15-17-28(18-16-26)35-25(3)43-22-54-35/h9,11-12,15-18,22-24,29,31,36,48H,7-8,10,13-14,19-21H2,1-6H3,(H2,42,49)(H,44,52)(H,45,51)(H,46,50)/t23?,24-,29+,31-,36+/m0/s1
• InChIKey: VBXXJTIZRSKZKT-VYCRSIBISA-N
• XLogP: 5.69
• TPSA: 183.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.42
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]-2-methylpentanediamide?

The IUPAC name of N-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]-2-methylpentanediamide (CID 167677903) is N-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]-2-methylpentanediamide.

What is the SMILES notation for N-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]-2-methylpentanediamide?

The canonical SMILES for N-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]-2-methylpentanediamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCc2cccc(NC(=O)C(C)CCC(N)=O)c2Cl)C(C)(C)C)cc1.

What is the InChIKey of N-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]-2-methylpentanediamide?

The InChIKey is VBXXJTIZRSKZKT-VYCRSIBISA-N. The full InChI is InChI=1S/C40H53ClN6O6S/c1-23(14-19-32(42)49)37(51)45-30-12-9-11-27(34(30)41)10-7-8-13-33(50)46-36(40(4,5)6)39(53)47-21-29(48)20-31(47)38(52)44-24(2)26-15-17-28(18-16-26)35-25(3)43-22-54-35/h9,11-12,15-18,22-24,29,31,36,48H,7-8,10,13-14,19-21H2,1-6H3,(H2,42,49)(H,44,52)(H,45,51)(H,46,50)/t23?,24-,29+,31-,36+/m0/s1.

What are the key properties of N-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]-2-methylpentanediamide?

N-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]-2-methylpentanediamide has a molecular weight of 781.42 g/mol, XLogP of 5.69, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-3-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]-2-methylpentanediamide is sourced from PubChem (CID 167677903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).