(1S,6S)-6-[[4-[(1S)-2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C30H28N2O5S — CID 99122256

About (1S,6S)-6-[[4-[(1S)-2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[[4-[(1S)-2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 99122256) has the molecular formula C30H28N2O5S and a molecular weight of 528.63 g/mol. Its IUPAC name is (1S,6S)-6-[[4-[(1S)-2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,6S)-6-[[4-[(1S)-2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 99122256
• Molecular Formula: C30H28N2O5S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.17
• IUPAC Name: (1S,6S)-6-[[4-[(1S)-2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: CC(=O)c1ccc(NC(=O)[C@@H](Sc2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C30H28N2O5S/c1-19(33)20-11-13-22(14-12-20)32-29(35)27(21-7-3-2-4-8-21)38-24-17-15-23(16-18-24)31-28(34)25-9-5-6-10-26(25)30(36)37/h2-8,11-18,25-27H,9-10H2,1H3,(H,31,34)(H,32,35)(H,36,37)/t25-,26-,27-/m0/s1
• InChIKey: WKWSIEPXLWPJAN-QKDODKLFSA-N
• XLogP: 5.97
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[[4-[(1S)-2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of (1S,6S)-6-[[4-[(1S)-2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 99122256) is (1S,6S)-6-[[4-[(1S)-2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for (1S,6S)-6-[[4-[(1S)-2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for (1S,6S)-6-[[4-[(1S)-2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(=O)c1ccc(NC(=O)[C@@H](Sc2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)cc2)c2ccccc2)cc1.

What is the InChIKey of (1S,6S)-6-[[4-[(1S)-2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is WKWSIEPXLWPJAN-QKDODKLFSA-N. The full InChI is InChI=1S/C30H28N2O5S/c1-19(33)20-11-13-22(14-12-20)32-29(35)27(21-7-3-2-4-8-21)38-24-17-15-23(16-18-24)31-28(34)25-9-5-6-10-26(25)30(36)37/h2-8,11-18,25-27H,9-10H2,1H3,(H,31,34)(H,32,35)(H,36,37)/t25-,26-,27-/m0/s1.

What are the key properties of (1S,6S)-6-[[4-[(1S)-2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

(1S,6S)-6-[[4-[(1S)-2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 528.63 g/mol, XLogP of 5.97, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6S)-6-[[4-[(1S)-2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 99122256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).