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

C35H49N5O7S — CID 11549301

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

(1R,2S,5S)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 11549301) has the molecular formula C35H49N5O7S and a molecular weight of 683.87 g/mol. Its IUPAC name is (1R,2S,5S)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)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-amino-1,2-dioxohept-6-yn-3-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 11549301
• Molecular Formula: C35H49N5O7S
• Molecular Weight: 683.87 g/mol
• Exact Mass: 683.34
• IUPAC Name: (1R,2S,5S)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)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)c3ccccc3)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(N)=O
• InChI: InChI=1S/C35H49N5O7S/c1-7-8-17-24(27(41)29(36)42)37-30(43)26-25-23(34(25,5)6)20-40(26)31(44)28(33(2,3)4)38-32(45)39-35(18-13-10-14-19-35)21-48(46,47)22-15-11-9-12-16-22/h1,9,11-12,15-16,23-26,28H,8,10,13-14,17-21H2,2-6H3,(H2,36,42)(H,37,43)(H2,38,39,45)/t23-,24?,25-,26-,28+/m0/s1
• InChIKey: QDNFQNQSJDWXHB-PNTAYTFWSA-N
• XLogP: 2.31
• TPSA: 184.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.87
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-amino-1,2-dioxohept-6-yn-3-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)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-amino-1,2-dioxohept-6-yn-3-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 11549301) is (1R,2S,5S)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)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-amino-1,2-dioxohept-6-yn-3-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)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-amino-1,2-dioxohept-6-yn-3-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)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)c3ccccc3)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(N)=O.

What is the InChIKey of (1R,2S,5S)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is QDNFQNQSJDWXHB-PNTAYTFWSA-N. The full InChI is InChI=1S/C35H49N5O7S/c1-7-8-17-24(27(41)29(36)42)37-30(43)26-25-23(34(25,5)6)20-40(26)31(44)28(33(2,3)4)38-32(45)39-35(18-13-10-14-19-35)21-48(46,47)22-15-11-9-12-16-22/h1,9,11-12,15-16,23-26,28H,8,10,13-14,17-21H2,2-6H3,(H2,36,42)(H,37,43)(H2,38,39,45)/t23-,24?,25-,26-,28+/m0/s1.

What are the key properties of (1R,2S,5S)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 683.87 g/mol, XLogP of 2.31, 12 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-amino-1,2-dioxohept-6-yn-3-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 11549301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).