(2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide

C36H57N5O7S — CID 143352661

About (2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide

(2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide (PubChem CID 143352661) has the molecular formula C36H57N5O7S and a molecular weight of 703.95 g/mol. Its IUPAC name is (2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide
• PubChem CID: 143352661
• Molecular Formula: C36H57N5O7S
• Molecular Weight: 703.95 g/mol
• Exact Mass: 703.40
• IUPAC Name: (2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide
• SMILES: C#CCCC(NC(=O)[C@@H]1C2C(CN1C(O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C21CC1)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C36H57N5O7S/c1-9-11-15-24(27(42)30(44)37-20-10-2)38-29(43)26-25-23(36(25)18-19-36)21-41(26)31(45)28(33(3,4)5)39-32(46)40-35(16-13-12-14-17-35)22-49(47,48)34(6,7)8/h1,10,23-26,28,31,45H,2,11-22H2,3-8H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23?,24?,25?,26-,28+,31?/m0/s1
• InChIKey: PGSIZALLHIZNDR-FGYJESPRSA-N
• XLogP: 2.41
• TPSA: 174.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.95
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 (2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide?

The IUPAC name of (2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide (CID 143352661) is (2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide.

What is the SMILES notation for (2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide?

The canonical SMILES for (2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide is C#CCCC(NC(=O)[C@@H]1C2C(CN1C(O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C21CC1)C(=O)C(=O)NCC=C.

What is the InChIKey of (2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide?

The InChIKey is PGSIZALLHIZNDR-FGYJESPRSA-N. The full InChI is InChI=1S/C36H57N5O7S/c1-9-11-15-24(27(42)30(44)37-20-10-2)38-29(43)26-25-23(36(25)18-19-36)21-41(26)31(45)28(33(3,4)5)39-32(46)40-35(16-13-12-14-17-35)22-49(47,48)34(6,7)8/h1,10,23-26,28,31,45H,2,11-22H2,3-8H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23?,24?,25?,26-,28+,31?/m0/s1.

What are the key properties of (2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide?

(2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide has a molecular weight of 703.95 g/mol, XLogP of 2.41, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-1-hydroxy-3,3-dimethylbutyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxamide is sourced from PubChem (CID 143352661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).