(2S)-2-amino-N-[3-[6-[[(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]-6-oxohexyl]-2-methylphenyl]pentanediamide;hydrochloride

C41H58ClN7O6S — CID 167610653

About (2S)-2-amino-N-[3-[6-[[(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]-6-oxohexyl]-2-methylphenyl]pentanediamide;hydrochloride

(2S)-2-amino-N-[3-[6-[[(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]-6-oxohexyl]-2-methylphenyl]pentanediamide;hydrochloride (PubChem CID 167610653) has the molecular formula C41H58ClN7O6S and a molecular weight of 812.48 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[6-[[(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]-6-oxohexyl]-2-methylphenyl]pentanediamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[3-[6-[[(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]-6-oxohexyl]-2-methylphenyl]pentanediamide;hydrochloride
• PubChem CID: 167610653
• Molecular Formula: C41H58ClN7O6S
• Molecular Weight: 812.48 g/mol
• Exact Mass: 811.39
• IUPAC Name: (2S)-2-amino-N-[3-[6-[[(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]-6-oxohexyl]-2-methylphenyl]pentanediamide;hydrochloride
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCc2cccc(NC(=O)[C@@H](N)CCC(N)=O)c2C)C(C)(C)C)cc1.Cl
• InChI: InChI=1S/C41H57N7O6S.ClH/c1-24-27(12-10-13-32(24)46-38(52)31(42)19-20-34(43)50)11-8-7-9-14-35(51)47-37(41(4,5)6)40(54)48-22-30(49)21-33(48)39(53)45-25(2)28-15-17-29(18-16-28)36-26(3)44-23-55-36;/h10,12-13,15-18,23,25,30-31,33,37,49H,7-9,11,14,19-22,42H2,1-6H3,(H2,43,50)(H,45,53)(H,46,52)(H,47,51);1H/t25-,30+,31-,33-,37+;/m0./s1
• InChIKey: PBXDHTJUFJOOPM-SPSUGQQASA-N
• XLogP: 4.85
• TPSA: 209.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.48
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-[6-[[(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]-6-oxohexyl]-2-methylphenyl]pentanediamide;hydrochloride?

The IUPAC name of (2S)-2-amino-N-[3-[6-[[(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]-6-oxohexyl]-2-methylphenyl]pentanediamide;hydrochloride (CID 167610653) is (2S)-2-amino-N-[3-[6-[[(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]-6-oxohexyl]-2-methylphenyl]pentanediamide;hydrochloride.

What is the SMILES notation for (2S)-2-amino-N-[3-[6-[[(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]-6-oxohexyl]-2-methylphenyl]pentanediamide;hydrochloride?

The canonical SMILES for (2S)-2-amino-N-[3-[6-[[(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]-6-oxohexyl]-2-methylphenyl]pentanediamide;hydrochloride is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCc2cccc(NC(=O)[C@@H](N)CCC(N)=O)c2C)C(C)(C)C)cc1.Cl.

What is the InChIKey of (2S)-2-amino-N-[3-[6-[[(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]-6-oxohexyl]-2-methylphenyl]pentanediamide;hydrochloride?

The InChIKey is PBXDHTJUFJOOPM-SPSUGQQASA-N. The full InChI is InChI=1S/C41H57N7O6S.ClH/c1-24-27(12-10-13-32(24)46-38(52)31(42)19-20-34(43)50)11-8-7-9-14-35(51)47-37(41(4,5)6)40(54)48-22-30(49)21-33(48)39(53)45-25(2)28-15-17-29(18-16-28)36-26(3)44-23-55-36;/h10,12-13,15-18,23,25,30-31,33,37,49H,7-9,11,14,19-22,42H2,1-6H3,(H2,43,50)(H,45,53)(H,46,52)(H,47,51);1H/t25-,30+,31-,33-,37+;/m0./s1.

What are the key properties of (2S)-2-amino-N-[3-[6-[[(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]-6-oxohexyl]-2-methylphenyl]pentanediamide;hydrochloride?

(2S)-2-amino-N-[3-[6-[[(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]-6-oxohexyl]-2-methylphenyl]pentanediamide;hydrochloride has a molecular weight of 812.48 g/mol, XLogP of 4.85, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[3-[6-[[(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]-6-oxohexyl]-2-methylphenyl]pentanediamide;hydrochloride is sourced from PubChem (CID 167610653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).