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

C38H59N5O7S — CID 143355277

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

(1S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide (PubChem CID 143355277) has the molecular formula C38H59N5O7S and a molecular weight of 729.98 g/mol. Its IUPAC name is (1S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide.

Molecular Properties

• Compound Name: (1S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide
• PubChem CID: 143355277
• Molecular Formula: C38H59N5O7S
• Molecular Weight: 729.98 g/mol
• Exact Mass: 729.41
• IUPAC Name: (1S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide
• SMILES: C#CCCC(NC(=O)C1[C@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C21CCCC1)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C38H59N5O7S/c1-9-11-17-26(29(44)32(46)39-22-10-2)40-31(45)28-27-25(38(27)20-15-16-21-38)23-43(28)33(47)30(35(3,4)5)41-34(48)42-37(18-13-12-14-19-37)24-51(49,50)36(6,7)8/h1,10,25-28,30H,2,11-24H2,3-8H3,(H,39,46)(H,40,45)(H2,41,42,48)/t25?,26?,27-,28?,30-/m1/s1
• InChIKey: OWSJWCHJSRIARU-NYTAQGLGSA-N
• XLogP: 3.40
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.98
LogP ≤ 5	3.40
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 (1S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide?

The IUPAC name of (1S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide (CID 143355277) is (1S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide.

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

The canonical SMILES for (1S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide is C#CCCC(NC(=O)C1[C@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C21CCCC1)C(=O)C(=O)NCC=C.

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

The InChIKey is OWSJWCHJSRIARU-NYTAQGLGSA-N. The full InChI is InChI=1S/C38H59N5O7S/c1-9-11-17-26(29(44)32(46)39-22-10-2)40-31(45)28-27-25(38(27)20-15-16-21-38)23-43(28)33(47)30(35(3,4)5)41-34(48)42-37(18-13-12-14-19-37)24-51(49,50)36(6,7)8/h1,10,25-28,30H,2,11-24H2,3-8H3,(H,39,46)(H,40,45)(H2,41,42,48)/t25?,26?,27-,28?,30-/m1/s1.

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

(1S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide has a molecular weight of 729.98 g/mol, XLogP of 3.40, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2-carboxamide is sourced from PubChem (CID 143355277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).