cis-(1R,4S)-2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide

C27H38N4O4S — CID 167386086

About cis-(1R,4S)-2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide

cis-(1R,4S)-2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide (PubChem CID 167386086) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is cis-(1R,4S)-2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,4S)-2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
• PubChem CID: 167386086
• Molecular Formula: C27H38N4O4S
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.26
• IUPAC Name: cis-(1R,4S)-2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CC2C(=O)[C@@H](NC(=O)CCCN)C(C)(C)C)cc1
• InChI: InChI=1S/C27H38N4O4S/c1-16-24(36-15-30-16)18-9-7-17(8-10-18)14-29-26(35)21-13-19(32)12-20(21)23(34)25(27(2,3)4)31-22(33)6-5-11-28/h7-10,15,19-21,25,32H,5-6,11-14,28H2,1-4H3,(H,29,35)(H,31,33)/t19-,20?,21+,25+/m0/s1
• InChIKey: ALZJPBMAEYLLJN-VUNYHOAISA-N
• XLogP: 2.96
• TPSA: 134.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of cis-(1R,4S)-2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide (CID 167386086) is cis-(1R,4S)-2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide.

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

The canonical SMILES for cis-(1R,4S)-2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CC2C(=O)[C@@H](NC(=O)CCCN)C(C)(C)C)cc1.

What is the InChIKey of cis-(1R,4S)-2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide?

The InChIKey is ALZJPBMAEYLLJN-VUNYHOAISA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-16-24(36-15-30-16)18-9-7-17(8-10-18)14-29-26(35)21-13-19(32)12-20(21)23(34)25(27(2,3)4)31-22(33)6-5-11-28/h7-10,15,19-21,25,32H,5-6,11-14,28H2,1-4H3,(H,29,35)(H,31,33)/t19-,20?,21+,25+/m0/s1.

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

cis-(1R,4S)-2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide has a molecular weight of 514.69 g/mol, XLogP of 2.96, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,4S)-2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 167386086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).