(1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C38H57N7O7S — CID 89072361

About (1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 89072361) has the molecular formula C38H57N7O7S and a molecular weight of 755.98 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 89072361
• Molecular Formula: C38H57N7O7S
• Molecular Weight: 755.98 g/mol
• Exact Mass: 755.40
• IUPAC Name: (1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)N(C)C)C(C)(C)C)C1Cc3ccccc3C1)C2(C)C)C1CC1
• InChI: InChI=1S/C38H57N7O7S/c1-10-17-39-34(48)32(46)29(22-15-16-22)41-33(47)31-28-26(38(28,5)6)20-45(31)35(49)30(25-18-23-13-11-12-14-24(23)19-25)42-36(50)40-27(37(2,3)4)21-44(9)53(51,52)43(7)8/h10-14,22,25-31H,1,15-21H2,2-9H3,(H,39,48)(H,41,47)(H2,40,42,50)/t26-,27+,28-,29?,30-,31-/m0/s1
• InChIKey: GVCGZOFGGCSDPI-UMENLUQYSA-N
• XLogP: 1.47
• TPSA: 177.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	755.98
LogP ≤ 5	1.47
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 (1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 89072361) is (1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)N(C)C)C(C)(C)C)C1Cc3ccccc3C1)C2(C)C)C1CC1.

What is the InChIKey of (1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is GVCGZOFGGCSDPI-UMENLUQYSA-N. The full InChI is InChI=1S/C38H57N7O7S/c1-10-17-39-34(48)32(46)29(22-15-16-22)41-33(47)31-28-26(38(28,5)6)20-45(31)35(49)30(25-18-23-13-11-12-14-24(23)19-25)42-36(50)40-27(37(2,3)4)21-44(9)53(51,52)43(7)8/h10-14,22,25-31H,1,15-21H2,2-9H3,(H,39,48)(H,41,47)(H2,40,42,50)/t26-,27+,28-,29?,30-,31-/m0/s1.

What are the key properties of (1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 755.98 g/mol, XLogP of 1.47, 15 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-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 89072361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).