(1R,2S,5S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C38H63N5O7S — CID 58751041

About (1R,2S,5S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58751041) has the molecular formula C38H63N5O7S and a molecular weight of 734.02 g/mol. Its IUPAC name is (1R,2S,5S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58751041
• Molecular Formula: C38H63N5O7S
• Molecular Weight: 734.02 g/mol
• Exact Mass: 733.44
• IUPAC Name: (1R,2S,5S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C38H63N5O7S/c1-10-11-20-39-32(46)29(44)26(21-24-16-15-17-24)40-31(45)28-27-25(37(27,8)9)22-43(28)33(47)30(35(2,3)4)41-34(48)42-38(18-13-12-14-19-38)23-51(49,50)36(5,6)7/h10,24-28,30H,1,11-23H2,2-9H3,(H,39,46)(H,40,45)(H2,41,42,48)/t25-,26?,27-,28-,30+/m0/s1
• InChIKey: UJIIUXCWEKQUDK-RPCOGSIZSA-N
• XLogP: 4.04
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.02
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (1R,2S,5S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58751041) is (1R,2S,5S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is UJIIUXCWEKQUDK-RPCOGSIZSA-N. The full InChI is InChI=1S/C38H63N5O7S/c1-10-11-20-39-32(46)29(44)26(21-24-16-15-17-24)40-31(45)28-27-25(37(27,8)9)22-43(28)33(47)30(35(2,3)4)41-34(48)42-38(18-13-12-14-19-38)23-51(49,50)36(5,6)7/h10,24-28,30H,1,11-23H2,2-9H3,(H,39,46)(H,40,45)(H2,41,42,48)/t25-,26?,27-,28-,30+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 734.02 g/mol, XLogP of 4.04, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58751041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).