5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4-chlorobutylsulfonyl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide

C34H57ClN4O7S — CID 161383888

About 5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4-chlorobutylsulfonyl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide

5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4-chlorobutylsulfonyl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide (PubChem CID 161383888) has the molecular formula C34H57ClN4O7S and a molecular weight of 701.37 g/mol. Its IUPAC name is 5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4-chlorobutylsulfonyl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide.

Molecular Properties

• Compound Name: 5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4-chlorobutylsulfonyl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
• PubChem CID: 161383888
• Molecular Formula: C34H57ClN4O7S
• Molecular Weight: 701.37 g/mol
• Exact Mass: 700.36
• IUPAC Name: 5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4-chlorobutylsulfonyl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
• SMILES: CC(C)(C)[C@H](NC(=O)N[C@H](CS(=O)(=O)CCCCCl)C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CCC1)C(=O)C(N)=O)C2(C)C
• InChI: InChI=1S/C34H57ClN4O7S/c1-32(2,3)24(19-47(45,46)15-10-9-14-35)37-31(44)38-28(33(4,5)6)30(43)39-18-22-25(34(22,7)8)26(39)23(40)17-21(27(41)29(36)42)16-20-12-11-13-20/h20-22,24-26,28H,9-19H2,1-8H3,(H2,36,42)(H2,37,38,44)/t21?,22-,24+,25-,26+,28+/m0/s1
• InChIKey: VSBRHIOPFDOIMG-LSFBBYSMSA-N
• XLogP: 3.85
• TPSA: 172.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.37
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4-chlorobutylsulfonyl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide?

The IUPAC name of 5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4-chlorobutylsulfonyl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide (CID 161383888) is 5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4-chlorobutylsulfonyl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide.

What is the SMILES notation for 5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4-chlorobutylsulfonyl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide?

The canonical SMILES for 5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4-chlorobutylsulfonyl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide is CC(C)(C)[C@H](NC(=O)N[C@H](CS(=O)(=O)CCCCCl)C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CCC1)C(=O)C(N)=O)C2(C)C.

What is the InChIKey of 5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4-chlorobutylsulfonyl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide?

The InChIKey is VSBRHIOPFDOIMG-LSFBBYSMSA-N. The full InChI is InChI=1S/C34H57ClN4O7S/c1-32(2,3)24(19-47(45,46)15-10-9-14-35)37-31(44)38-28(33(4,5)6)30(43)39-18-22-25(34(22,7)8)26(39)23(40)17-21(27(41)29(36)42)16-20-12-11-13-20/h20-22,24-26,28H,9-19H2,1-8H3,(H2,36,42)(H2,37,38,44)/t21?,22-,24+,25-,26+,28+/m0/s1.

What are the key properties of 5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4-chlorobutylsulfonyl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide?

5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4-chlorobutylsulfonyl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide has a molecular weight of 701.37 g/mol, XLogP of 3.85, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(4-chlorobutylsulfonyl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide is sourced from PubChem (CID 161383888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).