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

C32H39N5O5S — CID 171801897

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

(4R)-1-[(2S)-2-[(2-formamido-3-phenylpropanoyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 171801897) has the molecular formula C32H39N5O5S and a molecular weight of 605.76 g/mol. Its IUPAC name is (4R)-1-[(2S)-2-[(2-formamido-3-phenylpropanoyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-1-[(2S)-2-[(2-formamido-3-phenylpropanoyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 171801897
• Molecular Formula: C32H39N5O5S
• Molecular Weight: 605.76 g/mol
• Exact Mass: 605.27
• IUPAC Name: (4R)-1-[(2S)-2-[(2-formamido-3-phenylpropanoyl)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)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C(Cc2ccccc2)NC=O)C(C)(C)C)cc1
• InChI: InChI=1S/C32H39N5O5S/c1-20-27(43-19-35-20)23-12-10-22(11-13-23)16-33-30(41)26-15-24(39)17-37(26)31(42)28(32(2,3)4)36-29(40)25(34-18-38)14-21-8-6-5-7-9-21/h5-13,18-19,24-26,28,39H,14-17H2,1-4H3,(H,33,41)(H,34,38)(H,36,40)/t24-,25?,26?,28-/m1/s1
• InChIKey: XUSMMNLPFKRPKB-WNLYLOROSA-N
• XLogP: 2.58
• TPSA: 140.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.76
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-1-[(2S)-2-[(2-formamido-3-phenylpropanoyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 171801897) is (4R)-1-[(2S)-2-[(2-formamido-3-phenylpropanoyl)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 (4R)-1-[(2S)-2-[(2-formamido-3-phenylpropanoyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-1-[(2S)-2-[(2-formamido-3-phenylpropanoyl)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)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C(Cc2ccccc2)NC=O)C(C)(C)C)cc1.

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

The InChIKey is XUSMMNLPFKRPKB-WNLYLOROSA-N. The full InChI is InChI=1S/C32H39N5O5S/c1-20-27(43-19-35-20)23-12-10-22(11-13-23)16-33-30(41)26-15-24(39)17-37(26)31(42)28(32(2,3)4)36-29(40)25(34-18-38)14-21-8-6-5-7-9-21/h5-13,18-19,24-26,28,39H,14-17H2,1-4H3,(H,33,41)(H,34,38)(H,36,40)/t24-,25?,26?,28-/m1/s1.

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

(4R)-1-[(2S)-2-[(2-formamido-3-phenylpropanoyl)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 605.76 g/mol, XLogP of 2.58, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[(2S)-2-[(2-formamido-3-phenylpropanoyl)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 171801897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).