[(2S)-2-[[(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]carbamoylamino]-3-methylbut-3-enyl] N-ethylcarbamate

C34H48N6O7 — CID 89243956

About [(2S)-2-[[(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]carbamoylamino]-3-methylbut-3-enyl] N-ethylcarbamate

[(2S)-2-[[(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]carbamoylamino]-3-methylbut-3-enyl] N-ethylcarbamate (PubChem CID 89243956) has the molecular formula C34H48N6O7 and a molecular weight of 652.79 g/mol. Its IUPAC name is [(2S)-2-[[(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]carbamoylamino]-3-methylbut-3-enyl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[[(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]carbamoylamino]-3-methylbut-3-enyl] N-ethylcarbamate
• PubChem CID: 89243956
• Molecular Formula: C34H48N6O7
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.36
• IUPAC Name: [(2S)-2-[[(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]carbamoylamino]-3-methylbut-3-enyl] N-ethylcarbamate
• SMILES: C=C(C)[C@@H](COC(=O)NCC)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CCC)C(=O)C(N)=O)C2(C)C)C1Cc2ccccc2C1
• InChI: InChI=1S/C34H48N6O7/c1-7-11-23(28(41)29(35)42)37-30(43)27-25-22(34(25,5)6)16-40(27)31(44)26(21-14-19-12-9-10-13-20(19)15-21)39-32(45)38-24(18(3)4)17-47-33(46)36-8-2/h9-10,12-13,21-27H,3,7-8,11,14-17H2,1-2,4-6H3,(H2,35,42)(H,36,46)(H,37,43)(H2,38,39,45)/t22-,23?,24+,25-,26-,27-/m0/s1
• InChIKey: KSWMJXUZBHBKOZ-XQBIQPBISA-N
• XLogP: 1.58
• TPSA: 189.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	5
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)-2-[[(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]carbamoylamino]-3-methylbut-3-enyl] N-ethylcarbamate?

The IUPAC name of [(2S)-2-[[(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]carbamoylamino]-3-methylbut-3-enyl] N-ethylcarbamate (CID 89243956) is [(2S)-2-[[(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]carbamoylamino]-3-methylbut-3-enyl] N-ethylcarbamate.

What is the SMILES notation for [(2S)-2-[[(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]carbamoylamino]-3-methylbut-3-enyl] N-ethylcarbamate?

The canonical SMILES for [(2S)-2-[[(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]carbamoylamino]-3-methylbut-3-enyl] N-ethylcarbamate is C=C(C)[C@@H](COC(=O)NCC)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CCC)C(=O)C(N)=O)C2(C)C)C1Cc2ccccc2C1.

What is the InChIKey of [(2S)-2-[[(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]carbamoylamino]-3-methylbut-3-enyl] N-ethylcarbamate?

The InChIKey is KSWMJXUZBHBKOZ-XQBIQPBISA-N. The full InChI is InChI=1S/C34H48N6O7/c1-7-11-23(28(41)29(35)42)37-30(43)27-25-22(34(25,5)6)16-40(27)31(44)26(21-14-19-12-9-10-13-20(19)15-21)39-32(45)38-24(18(3)4)17-47-33(46)36-8-2/h9-10,12-13,21-27H,3,7-8,11,14-17H2,1-2,4-6H3,(H2,35,42)(H,36,46)(H,37,43)(H2,38,39,45)/t22-,23?,24+,25-,26-,27-/m0/s1.

What are the key properties of [(2S)-2-[[(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]carbamoylamino]-3-methylbut-3-enyl] N-ethylcarbamate?

[(2S)-2-[[(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]carbamoylamino]-3-methylbut-3-enyl] N-ethylcarbamate has a molecular weight of 652.79 g/mol, XLogP of 1.58, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(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]carbamoylamino]-3-methylbut-3-enyl] N-ethylcarbamate is sourced from PubChem (CID 89243956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).