(2S,4R)-1-[(2S)-2-[(3-cyclohexyl-1-hydroxypropyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C31H46N4O4S — CID 139475076

About (2S,4R)-1-[(2S)-2-[(3-cyclohexyl-1-hydroxypropyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[(3-cyclohexyl-1-hydroxypropyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 139475076) has the molecular formula C31H46N4O4S and a molecular weight of 570.80 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(3-cyclohexyl-1-hydroxypropyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[(3-cyclohexyl-1-hydroxypropyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 139475076
• Molecular Formula: C31H46N4O4S
• Molecular Weight: 570.80 g/mol
• Exact Mass: 570.32
• IUPAC Name: (2S,4R)-1-[(2S)-2-[(3-cyclohexyl-1-hydroxypropyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(O)CCC2CCCCC2)C(C)(C)C)cc1
• InChI: InChI=1S/C31H46N4O4S/c1-20-27(40-19-33-20)23-13-10-22(11-14-23)17-32-29(38)25-16-24(36)18-35(25)30(39)28(31(2,3)4)34-26(37)15-12-21-8-6-5-7-9-21/h10-11,13-14,19,21,24-26,28,34,36-37H,5-9,12,15-18H2,1-4H3,(H,32,38)/t24-,25+,26?,28-/m1/s1
• InChIKey: UDFZOMRERYSPNY-YZSVZLSRSA-N
• XLogP: 4.38
• TPSA: 114.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.80
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[(3-cyclohexyl-1-hydroxypropyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[(3-cyclohexyl-1-hydroxypropyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 139475076) is (2S,4R)-1-[(2S)-2-[(3-cyclohexyl-1-hydroxypropyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[(3-cyclohexyl-1-hydroxypropyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[(3-cyclohexyl-1-hydroxypropyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(O)CCC2CCCCC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[(3-cyclohexyl-1-hydroxypropyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is UDFZOMRERYSPNY-YZSVZLSRSA-N. The full InChI is InChI=1S/C31H46N4O4S/c1-20-27(40-19-33-20)23-13-10-22(11-14-23)17-32-29(38)25-16-24(36)18-35(25)30(39)28(31(2,3)4)34-26(37)15-12-21-8-6-5-7-9-21/h10-11,13-14,19,21,24-26,28,34,36-37H,5-9,12,15-18H2,1-4H3,(H,32,38)/t24-,25+,26?,28-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[(3-cyclohexyl-1-hydroxypropyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[(3-cyclohexyl-1-hydroxypropyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 570.80 g/mol, XLogP of 4.38, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[(3-cyclohexyl-1-hydroxypropyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139475076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).