1-[(1S)-2-[(1R,2S,5S)-2-[8-(benzenesulfonyl)-3-but-3-enyl-4,5-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea

C38H55N3O7S — CID 58263215

About 1-[(1S)-2-[(1R,2S,5S)-2-[8-(benzenesulfonyl)-3-but-3-enyl-4,5-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea

1-[(1S)-2-[(1R,2S,5S)-2-[8-(benzenesulfonyl)-3-but-3-enyl-4,5-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea (PubChem CID 58263215) has the molecular formula C38H55N3O7S and a molecular weight of 697.94 g/mol. Its IUPAC name is 1-[(1S)-2-[(1R,2S,5S)-2-[8-(benzenesulfonyl)-3-but-3-enyl-4,5-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea.

Molecular Properties

• Compound Name: 1-[(1S)-2-[(1R,2S,5S)-2-[8-(benzenesulfonyl)-3-but-3-enyl-4,5-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea
• PubChem CID: 58263215
• Molecular Formula: C38H55N3O7S
• Molecular Weight: 697.94 g/mol
• Exact Mass: 697.38
• IUPAC Name: 1-[(1S)-2-[(1R,2S,5S)-2-[8-(benzenesulfonyl)-3-but-3-enyl-4,5-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea
• SMILES: C=CCCC(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)CCCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C38H55N3O7S/c1-7-8-16-26(34(44)29(42)21-15-22-49(47,48)27-19-13-10-14-20-27)23-30(43)33-31-28(38(31,5)6)24-41(33)35(45)32(25-17-11-9-12-18-25)39-36(46)40-37(2,3)4/h7,10,13-14,19-20,25-26,28,31-33H,1,8-9,11-12,15-18,21-24H2,2-6H3,(H2,39,40,46)/t26?,28-,31-,32-,33+/m0/s1
• InChIKey: JFLDCVVHSAPLDV-XZWGGBBYSA-N
• XLogP: 5.45
• TPSA: 146.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.94
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-[(1R,2S,5S)-2-[8-(benzenesulfonyl)-3-but-3-enyl-4,5-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea?

The IUPAC name of 1-[(1S)-2-[(1R,2S,5S)-2-[8-(benzenesulfonyl)-3-but-3-enyl-4,5-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea (CID 58263215) is 1-[(1S)-2-[(1R,2S,5S)-2-[8-(benzenesulfonyl)-3-but-3-enyl-4,5-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea.

What is the SMILES notation for 1-[(1S)-2-[(1R,2S,5S)-2-[8-(benzenesulfonyl)-3-but-3-enyl-4,5-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea?

The canonical SMILES for 1-[(1S)-2-[(1R,2S,5S)-2-[8-(benzenesulfonyl)-3-but-3-enyl-4,5-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea is C=CCCC(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)CCCS(=O)(=O)c1ccccc1.

What is the InChIKey of 1-[(1S)-2-[(1R,2S,5S)-2-[8-(benzenesulfonyl)-3-but-3-enyl-4,5-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea?

The InChIKey is JFLDCVVHSAPLDV-XZWGGBBYSA-N. The full InChI is InChI=1S/C38H55N3O7S/c1-7-8-16-26(34(44)29(42)21-15-22-49(47,48)27-19-13-10-14-20-27)23-30(43)33-31-28(38(31,5)6)24-41(33)35(45)32(25-17-11-9-12-18-25)39-36(46)40-37(2,3)4/h7,10,13-14,19-20,25-26,28,31-33H,1,8-9,11-12,15-18,21-24H2,2-6H3,(H2,39,40,46)/t26?,28-,31-,32-,33+/m0/s1.

What are the key properties of 1-[(1S)-2-[(1R,2S,5S)-2-[8-(benzenesulfonyl)-3-but-3-enyl-4,5-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea?

1-[(1S)-2-[(1R,2S,5S)-2-[8-(benzenesulfonyl)-3-but-3-enyl-4,5-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea has a molecular weight of 697.94 g/mol, XLogP of 5.45, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-2-[(1R,2S,5S)-2-[8-(benzenesulfonyl)-3-but-3-enyl-4,5-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea is sourced from PubChem (CID 58263215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).