(1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H55N5O7S — CID 58815129

About (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58815129) has the molecular formula C35H55N5O7S and a molecular weight of 689.92 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58815129
• Molecular Formula: C35H55N5O7S
• Molecular Weight: 689.92 g/mol
• Exact Mass: 689.38
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-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)N[C@H]1CCCC[C@H]1S(=O)(=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C35H55N5O7S/c1-11-13-16-23(27(41)30(43)36-19-12-2)37-29(42)26-25-21(35(25,9)10)20-40(26)31(44)28(33(3,4)5)39-32(45)38-22-17-14-15-18-24(22)48(46,47)34(6,7)8/h1,12,21-26,28H,2,13-20H2,3-10H3,(H,36,43)(H,37,42)(H2,38,39,45)/t21-,22-,23?,24+,25-,26-,28+/m0/s1
• InChIKey: YPDABHGOKUXJMY-XDVTYJJLSA-N
• XLogP: 2.48
• TPSA: 170.85 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	689.92
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58815129) is (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-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)N[C@H]1CCCC[C@H]1S(=O)(=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is YPDABHGOKUXJMY-XDVTYJJLSA-N. The full InChI is InChI=1S/C35H55N5O7S/c1-11-13-16-23(27(41)30(43)36-19-12-2)37-29(42)26-25-21(35(25,9)10)20-40(26)31(44)28(33(3,4)5)39-32(45)38-22-17-14-15-18-24(22)48(46,47)34(6,7)8/h1,12,21-26,28H,2,13-20H2,3-10H3,(H,36,43)(H,37,42)(H2,38,39,45)/t21-,22-,23?,24+,25-,26-,28+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 689.92 g/mol, XLogP of 2.48, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58815129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).