(1R,2S,5S)-N-[1-(butylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C37H61N5O7S — CID 58814964

About (1R,2S,5S)-N-[1-(butylamino)-1,2-dioxohept-6-yn-3-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-[1-(butylamino)-1,2-dioxohept-6-yn-3-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 58814964) has the molecular formula C37H61N5O7S and a molecular weight of 719.99 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-(butylamino)-1,2-dioxohept-6-yn-3-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-[1-(butylamino)-1,2-dioxohept-6-yn-3-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: 58814964
• Molecular Formula: C37H61N5O7S
• Molecular Weight: 719.99 g/mol
• Exact Mass: 719.43
• IUPAC Name: (1R,2S,5S)-N-[1-(butylamino)-1,2-dioxohept-6-yn-3-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#CCCC(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)C(=O)C(=O)NCCCC
• InChI: InChI=1S/C37H61N5O7S/c1-11-13-18-25(28(43)31(45)38-21-14-12-2)39-30(44)27-26-24(36(26,9)10)22-42(27)32(46)29(34(3,4)5)40-33(47)41-37(19-16-15-17-20-37)23-50(48,49)35(6,7)8/h1,24-27,29H,12-23H2,2-10H3,(H,38,45)(H,39,44)(H2,40,41,47)/t24-,25?,26-,27-,29+/m0/s1
• InChIKey: IBDJXJGWXXNZSV-VFJDCKGQSA-N
• XLogP: 3.48
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.99
LogP ≤ 5	3.48
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[1-(butylamino)-1,2-dioxohept-6-yn-3-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-[1-(butylamino)-1,2-dioxohept-6-yn-3-yl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58814964) is (1R,2S,5S)-N-[1-(butylamino)-1,2-dioxohept-6-yn-3-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-[1-(butylamino)-1,2-dioxohept-6-yn-3-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-[1-(butylamino)-1,2-dioxohept-6-yn-3-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#CCCC(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)C(=O)C(=O)NCCCC.

What is the InChIKey of (1R,2S,5S)-N-[1-(butylamino)-1,2-dioxohept-6-yn-3-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 IBDJXJGWXXNZSV-VFJDCKGQSA-N. The full InChI is InChI=1S/C37H61N5O7S/c1-11-13-18-25(28(43)31(45)38-21-14-12-2)39-30(44)27-26-24(36(26,9)10)22-42(27)32(46)29(34(3,4)5)40-33(47)41-37(19-16-15-17-20-37)23-50(48,49)35(6,7)8/h1,24-27,29H,12-23H2,2-10H3,(H,38,45)(H,39,44)(H2,40,41,47)/t24-,25?,26-,27-,29+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[1-(butylamino)-1,2-dioxohept-6-yn-3-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-[1-(butylamino)-1,2-dioxohept-6-yn-3-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 719.99 g/mol, XLogP of 3.48, 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-[1-(butylamino)-1,2-dioxohept-6-yn-3-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 58814964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).