(1R,2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C42H61N5O7S — CID 58766363

About (1R,2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58766363) has the molecular formula C42H61N5O7S and a molecular weight of 780.04 g/mol. Its IUPAC name is (1R,2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58766363
• Molecular Formula: C42H61N5O7S
• Molecular Weight: 780.04 g/mol
• Exact Mass: 779.43
• IUPAC Name: (1R,2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)CCC(C)C)CCCCC1)C1Cc3ccccc3C1)C2(C)C
• InChI: InChI=1S/C42H61N5O7S/c1-6-19-43-38(50)36(48)32(21-27-14-15-27)44-37(49)35-33-31(41(33,4)5)24-47(35)39(51)34(30-22-28-12-8-9-13-29(28)23-30)45-40(52)46-42(17-10-7-11-18-42)25-55(53,54)20-16-26(2)3/h6,8-9,12-13,26-27,30-35H,1,7,10-11,14-25H2,2-5H3,(H,43,50)(H,44,49)(H2,45,46,52)/t31?,32?,33-,34-,35-/m0/s1
• InChIKey: LXEGMKMERZPYAJ-IUJPYIEESA-N
• XLogP: 3.87
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	780.04
LogP ≤ 5	3.87
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)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58766363) is (1R,2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)CCC(C)C)CCCCC1)C1Cc3ccccc3C1)C2(C)C.

What is the InChIKey of (1R,2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is LXEGMKMERZPYAJ-IUJPYIEESA-N. The full InChI is InChI=1S/C42H61N5O7S/c1-6-19-43-38(50)36(48)32(21-27-14-15-27)44-37(49)35-33-31(41(33,4)5)24-47(35)39(51)34(30-22-28-12-8-9-13-29(28)23-30)45-40(52)46-42(17-10-7-11-18-42)25-55(53,54)20-16-26(2)3/h6,8-9,12-13,26-27,30-35H,1,7,10-11,14-25H2,2-5H3,(H,43,50)(H,44,49)(H2,45,46,52)/t31?,32?,33-,34-,35-/m0/s1.

What are the key properties of (1R,2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 780.04 g/mol, XLogP of 3.87, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58766363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).