1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(5-azidopentanoylamino)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C28H40N8O3S — CID 175813496

About 1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(5-azidopentanoylamino)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(5-azidopentanoylamino)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 175813496) has the molecular formula C28H40N8O3S and a molecular weight of 568.75 g/mol. Its IUPAC name is 1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(5-azidopentanoylamino)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(5-azidopentanoylamino)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 175813496
• Molecular Formula: C28H40N8O3S
• Molecular Weight: 568.75 g/mol
• Exact Mass: 568.29
• IUPAC Name: 1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(5-azidopentanoylamino)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2CC(NC(=O)CCCCN=[N+]=[N-])CN2C(=O)[C@@H](N)C(C)(C)C)cc1
• InChI: InChI=1S/C28H40N8O3S/c1-17(19-9-11-20(12-10-19)24-18(2)31-16-40-24)33-26(38)22-14-21(34-23(37)8-6-7-13-32-35-30)15-36(22)27(39)25(29)28(3,4)5/h9-12,16-17,21-22,25H,6-8,13-15,29H2,1-5H3,(H,33,38)(H,34,37)/t17-,21?,22?,25+/m0/s1
• InChIKey: ZMBJUHOBGFMGMW-RXWOYSAWSA-N
• XLogP: 4.24
• TPSA: 166.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.75
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(5-azidopentanoylamino)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 175813496) is 1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(5-azidopentanoylamino)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(5-azidopentanoylamino)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2CC(NC(=O)CCCCN=[N+]=[N-])CN2C(=O)[C@@H](N)C(C)(C)C)cc1.

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

The InChIKey is ZMBJUHOBGFMGMW-RXWOYSAWSA-N. The full InChI is InChI=1S/C28H40N8O3S/c1-17(19-9-11-20(12-10-19)24-18(2)31-16-40-24)33-26(38)22-14-21(34-23(37)8-6-7-13-32-35-30)15-36(22)27(39)25(29)28(3,4)5/h9-12,16-17,21-22,25H,6-8,13-15,29H2,1-5H3,(H,33,38)(H,34,37)/t17-,21?,22?,25+/m0/s1.

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

1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(5-azidopentanoylamino)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 568.75 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-(5-azidopentanoylamino)-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175813496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).