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

C27H37N3O4S — CID 177009995

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

cis-(1R,4S)-2-[(4S)-4-acetamido-5,5-dimethyl-3-oxohexyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide (PubChem CID 177009995) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is cis-(1R,4S)-2-[(4S)-4-acetamido-5,5-dimethyl-3-oxohexyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,4S)-2-[(4S)-4-acetamido-5,5-dimethyl-3-oxohexyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
• PubChem CID: 177009995
• Molecular Formula: C27H37N3O4S
• Molecular Weight: 499.68 g/mol
• Exact Mass: 499.25
• IUPAC Name: cis-(1R,4S)-2-[(4S)-4-acetamido-5,5-dimethyl-3-oxohexyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
• SMILES: CC(=O)N[C@H](C(=O)CCC1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
• InChI: InChI=1S/C27H37N3O4S/c1-16-24(35-15-29-16)19-8-6-18(7-9-19)14-28-26(34)22-13-21(32)12-20(22)10-11-23(33)25(27(3,4)5)30-17(2)31/h6-9,15,20-22,25,32H,10-14H2,1-5H3,(H,28,34)(H,30,31)/t20?,21-,22+,25+/m0/s1
• InChIKey: ZJFNZCSUZNLEIQ-UHOARXMQSA-N
• XLogP: 4.02
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.68
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of cis-(1R,4S)-2-[(4S)-4-acetamido-5,5-dimethyl-3-oxohexyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide (CID 177009995) is cis-(1R,4S)-2-[(4S)-4-acetamido-5,5-dimethyl-3-oxohexyl]-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-[(4S)-4-acetamido-5,5-dimethyl-3-oxohexyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide?

The canonical SMILES for cis-(1R,4S)-2-[(4S)-4-acetamido-5,5-dimethyl-3-oxohexyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide is CC(=O)N[C@H](C(=O)CCC1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.

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

The InChIKey is ZJFNZCSUZNLEIQ-UHOARXMQSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-16-24(35-15-29-16)19-8-6-18(7-9-19)14-28-26(34)22-13-21(32)12-20(22)10-11-23(33)25(27(3,4)5)30-17(2)31/h6-9,15,20-22,25,32H,10-14H2,1-5H3,(H,28,34)(H,30,31)/t20?,21-,22+,25+/m0/s1.

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

cis-(1R,4S)-2-[(4S)-4-acetamido-5,5-dimethyl-3-oxohexyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide has a molecular weight of 499.68 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,4S)-2-[(4S)-4-acetamido-5,5-dimethyl-3-oxohexyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 177009995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).