(2S)-2-amino-N-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride

C39H54ClN7O6S — CID 175840527

About (2S)-2-amino-N-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride

(2S)-2-amino-N-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride (PubChem CID 175840527) has the molecular formula C39H54ClN7O6S and a molecular weight of 784.42 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride
• PubChem CID: 175840527
• Molecular Formula: C39H54ClN7O6S
• Molecular Weight: 784.42 g/mol
• Exact Mass: 783.35
• IUPAC Name: (2S)-2-amino-N-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCc2ccc(CNC(=O)[C@@H](N)CCC(N)=O)cc2)C(C)(C)C)cc1.Cl
• InChI: InChI=1S/C39H53N7O6S.ClH/c1-24-34(53-23-44-24)28-15-13-27(14-16-28)21-43-37(51)31-19-29(47)22-46(31)38(52)35(39(2,3)4)45-33(49)8-6-5-7-25-9-11-26(12-10-25)20-42-36(50)30(40)17-18-32(41)48;/h9-16,23,29-31,35,47H,5-8,17-22,40H2,1-4H3,(H2,41,48)(H,42,50)(H,43,51)(H,45,49);1H/t29-,30+,31+,35-;/m1./s1
• InChIKey: QYNHQKPIJHFURE-APYVJTMLSA-N
• XLogP: 3.27
• TPSA: 209.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.42
LogP ≤ 5	3.27
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-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride?

The IUPAC name of (2S)-2-amino-N-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride (CID 175840527) is (2S)-2-amino-N-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride.

What is the SMILES notation for (2S)-2-amino-N-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride?

The canonical SMILES for (2S)-2-amino-N-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCc2ccc(CNC(=O)[C@@H](N)CCC(N)=O)cc2)C(C)(C)C)cc1.Cl.

What is the InChIKey of (2S)-2-amino-N-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride?

The InChIKey is QYNHQKPIJHFURE-APYVJTMLSA-N. The full InChI is InChI=1S/C39H53N7O6S.ClH/c1-24-34(53-23-44-24)28-15-13-27(14-16-28)21-43-37(51)31-19-29(47)22-46(31)38(52)35(39(2,3)4)45-33(49)8-6-5-7-25-9-11-26(12-10-25)20-42-36(50)30(40)17-18-32(41)48;/h9-16,23,29-31,35,47H,5-8,17-22,40H2,1-4H3,(H2,41,48)(H,42,50)(H,43,51)(H,45,49);1H/t29-,30+,31+,35-;/m1./s1.

What are the key properties of (2S)-2-amino-N-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride?

(2S)-2-amino-N-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride has a molecular weight of 784.42 g/mol, XLogP of 3.27, 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-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]methyl]pentanediamide;hydrochloride is sourced from PubChem (CID 175840527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).