4-cyclopropyl-3-[[3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid

C31H41N3O7 — CID 58605930

About 4-cyclopropyl-3-[[3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid

4-cyclopropyl-3-[[3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid (PubChem CID 58605930) has the molecular formula C31H41N3O7 and a molecular weight of 567.68 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-cyclopropyl-3-[[3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid
• PubChem CID: 58605930
• Molecular Formula: C31H41N3O7
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.29
• IUPAC Name: 4-cyclopropyl-3-[[3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1CC2C(C1C(=O)NC(CC1CC1)C(=O)C(=O)O)C2(C)C)C1Cc2ccccc2C1
• InChI: InChI=1S/C31H41N3O7/c1-30(2,3)41-29(40)33-23(19-13-17-8-6-7-9-18(17)14-19)27(37)34-15-20-22(31(20,4)5)24(34)26(36)32-21(12-16-10-11-16)25(35)28(38)39/h6-9,16,19-24H,10-15H2,1-5H3,(H,32,36)(H,33,40)(H,38,39)/t20?,21?,22?,23-,24?/m0/s1
• InChIKey: BQSPMYFDOHJYGR-NEUFXUDDSA-N
• XLogP: 2.72
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid?

The IUPAC name of 4-cyclopropyl-3-[[3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid (CID 58605930) is 4-cyclopropyl-3-[[3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid.

What is the SMILES notation for 4-cyclopropyl-3-[[3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid?

The canonical SMILES for 4-cyclopropyl-3-[[3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid is CC(C)(C)OC(=O)N[C@H](C(=O)N1CC2C(C1C(=O)NC(CC1CC1)C(=O)C(=O)O)C2(C)C)C1Cc2ccccc2C1.

What is the InChIKey of 4-cyclopropyl-3-[[3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid?

The InChIKey is BQSPMYFDOHJYGR-NEUFXUDDSA-N. The full InChI is InChI=1S/C31H41N3O7/c1-30(2,3)41-29(40)33-23(19-13-17-8-6-7-9-18(17)14-19)27(37)34-15-20-22(31(20,4)5)24(34)26(36)32-21(12-16-10-11-16)25(35)28(38)39/h6-9,16,19-24H,10-15H2,1-5H3,(H,32,36)(H,33,40)(H,38,39)/t20?,21?,22?,23-,24?/m0/s1.

What are the key properties of 4-cyclopropyl-3-[[3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid?

4-cyclopropyl-3-[[3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid has a molecular weight of 567.68 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-3-[[3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid is sourced from PubChem (CID 58605930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).