[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]cyclobutyl]methyl]carbamic acid

C28H42N4O4S — CID 69232695

About [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]cyclobutyl]methyl]carbamic acid

[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]cyclobutyl]methyl]carbamic acid (PubChem CID 69232695) has the molecular formula C28H42N4O4S and a molecular weight of 530.74 g/mol. Its IUPAC name is [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]cyclobutyl]methyl]carbamic acid.

Molecular Properties

• Compound Name: [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]cyclobutyl]methyl]carbamic acid
• PubChem CID: 69232695
• Molecular Formula: C28H42N4O4S
• Molecular Weight: 530.74 g/mol
• Exact Mass: 530.29
• IUPAC Name: [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]cyclobutyl]methyl]carbamic acid
• SMILES: CCCC[C@@H](C(O)C(=O)N[C@H](C)c1ccccc1)N(CC1(CCCSc2nccn2C)CCC1)C(=O)O
• InChI: InChI=1S/C28H42N4O4S/c1-4-5-13-23(24(33)25(34)30-21(2)22-11-7-6-8-12-22)32(27(35)36)20-28(14-9-15-28)16-10-19-37-26-29-17-18-31(26)3/h6-8,11-12,17-18,21,23-24,33H,4-5,9-10,13-16,19-20H2,1-3H3,(H,30,34)(H,35,36)/t21-,23+,24?/m1/s1
• InChIKey: GBTGWEGNRNTZAZ-RZVHPXSESA-N
• XLogP: 5.24
• TPSA: 107.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.74
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]cyclobutyl]methyl]carbamic acid?

The IUPAC name of [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]cyclobutyl]methyl]carbamic acid (CID 69232695) is [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]cyclobutyl]methyl]carbamic acid.

What is the SMILES notation for [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]cyclobutyl]methyl]carbamic acid?

The canonical SMILES for [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]cyclobutyl]methyl]carbamic acid is CCCC[C@@H](C(O)C(=O)N[C@H](C)c1ccccc1)N(CC1(CCCSc2nccn2C)CCC1)C(=O)O.

What is the InChIKey of [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]cyclobutyl]methyl]carbamic acid?

The InChIKey is GBTGWEGNRNTZAZ-RZVHPXSESA-N. The full InChI is InChI=1S/C28H42N4O4S/c1-4-5-13-23(24(33)25(34)30-21(2)22-11-7-6-8-12-22)32(27(35)36)20-28(14-9-15-28)16-10-19-37-26-29-17-18-31(26)3/h6-8,11-12,17-18,21,23-24,33H,4-5,9-10,13-16,19-20H2,1-3H3,(H,30,34)(H,35,36)/t21-,23+,24?/m1/s1.

What are the key properties of [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]cyclobutyl]methyl]carbamic acid?

[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]cyclobutyl]methyl]carbamic acid has a molecular weight of 530.74 g/mol, XLogP of 5.24, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]cyclobutyl]methyl]carbamic acid is sourced from PubChem (CID 69232695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).