(2S)-N-[1-(2-bicyclo[1.1.0]butanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C38H59N5O7S — CID 143106044

About (2S)-N-[1-(2-bicyclo[1.1.0]butanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S)-N-[1-(2-bicyclo[1.1.0]butanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 143106044) has the molecular formula C38H59N5O7S and a molecular weight of 729.98 g/mol. Its IUPAC name is (2S)-N-[1-(2-bicyclo[1.1.0]butanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-(2-bicyclo[1.1.0]butanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 143106044
• Molecular Formula: C38H59N5O7S
• Molecular Weight: 729.98 g/mol
• Exact Mass: 729.41
• IUPAC Name: (2S)-N-[1-(2-bicyclo[1.1.0]butanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1CCCCC1)C2(C)C)C1C2CC21
• InChI: InChI=1S/C38H59N5O7S/c1-7-18-39-33(46)31(44)29(26-23-19-24(23)26)40-32(45)30-27-25(37(27,5)6)20-43(30)34(47)28(22-14-10-8-11-15-22)41-35(48)42-38(16-12-9-13-17-38)21-51(49,50)36(2,3)4/h7,22-30H,1,8-21H2,2-6H3,(H,39,46)(H,40,45)(H2,41,42,48)/t23?,24?,25?,26?,27?,28-,29?,30-/m0/s1
• InChIKey: YDTICYNZPQPWJR-ROKLSAQHSA-N
• XLogP: 3.26
• 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	3.26
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(2-bicyclo[1.1.0]butanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S)-N-[1-(2-bicyclo[1.1.0]butanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 143106044) is (2S)-N-[1-(2-bicyclo[1.1.0]butanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S)-N-[1-(2-bicyclo[1.1.0]butanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S)-N-[1-(2-bicyclo[1.1.0]butanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1CCCCC1)C2(C)C)C1C2CC21.

What is the InChIKey of (2S)-N-[1-(2-bicyclo[1.1.0]butanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is YDTICYNZPQPWJR-ROKLSAQHSA-N. The full InChI is InChI=1S/C38H59N5O7S/c1-7-18-39-33(46)31(44)29(26-23-19-24(23)26)40-32(45)30-27-25(37(27,5)6)20-43(30)34(47)28(22-14-10-8-11-15-22)41-35(48)42-38(16-12-9-13-17-38)21-51(49,50)36(2,3)4/h7,22-30H,1,8-21H2,2-6H3,(H,39,46)(H,40,45)(H2,41,42,48)/t23?,24?,25?,26?,27?,28-,29?,30-/m0/s1.

What are the key properties of (2S)-N-[1-(2-bicyclo[1.1.0]butanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S)-N-[1-(2-bicyclo[1.1.0]butanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 729.98 g/mol, XLogP of 3.26, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-(2-bicyclo[1.1.0]butanyl)-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 143106044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).