propan-2-yl N-[(1S)-2-[(1R,2S,5S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate

C29H40N4O6 — CID 58604966

About propan-2-yl N-[(1S)-2-[(1R,2S,5S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate

propan-2-yl N-[(1S)-2-[(1R,2S,5S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate (PubChem CID 58604966) has the molecular formula C29H40N4O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is propan-2-yl N-[(1S)-2-[(1R,2S,5S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[(1S)-2-[(1R,2S,5S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
• PubChem CID: 58604966
• Molecular Formula: C29H40N4O6
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.29
• IUPAC Name: propan-2-yl N-[(1S)-2-[(1R,2S,5S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)C)C1Cc3ccccc3C1)C2(C)C)C(=O)C(N)=O
• InChI: InChI=1S/C29H40N4O6/c1-6-9-20(24(34)25(30)35)31-26(36)23-21-19(29(21,4)5)14-33(23)27(37)22(32-28(38)39-15(2)3)18-12-16-10-7-8-11-17(16)13-18/h7-8,10-11,15,18-23H,6,9,12-14H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)/t19-,20?,21-,22-,23-/m0/s1
• InChIKey: VBRLJXHJZXUSIF-KLYMBLKMSA-N
• XLogP: 1.73
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	1.73
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 propan-2-yl N-[(1S)-2-[(1R,2S,5S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?

The IUPAC name of propan-2-yl N-[(1S)-2-[(1R,2S,5S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate (CID 58604966) is propan-2-yl N-[(1S)-2-[(1R,2S,5S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for propan-2-yl N-[(1S)-2-[(1R,2S,5S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?

The canonical SMILES for propan-2-yl N-[(1S)-2-[(1R,2S,5S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate is CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)C)C1Cc3ccccc3C1)C2(C)C)C(=O)C(N)=O.

What is the InChIKey of propan-2-yl N-[(1S)-2-[(1R,2S,5S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?

The InChIKey is VBRLJXHJZXUSIF-KLYMBLKMSA-N. The full InChI is InChI=1S/C29H40N4O6/c1-6-9-20(24(34)25(30)35)31-26(36)23-21-19(29(21,4)5)14-33(23)27(37)22(32-28(38)39-15(2)3)18-12-16-10-7-8-11-17(16)13-18/h7-8,10-11,15,18-23H,6,9,12-14H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)/t19-,20?,21-,22-,23-/m0/s1.

What are the key properties of propan-2-yl N-[(1S)-2-[(1R,2S,5S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?

propan-2-yl N-[(1S)-2-[(1R,2S,5S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate has a molecular weight of 540.66 g/mol, XLogP of 1.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[(1S)-2-[(1R,2S,5S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 58604966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).