tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate

C28H36Cl2N4O6 — CID 21017652

About tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate (PubChem CID 21017652) has the molecular formula C28H36Cl2N4O6 and a molecular weight of 595.52 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
• PubChem CID: 21017652
• Molecular Formula: C28H36Cl2N4O6
• Molecular Weight: 595.52 g/mol
• Exact Mass: 594.20
• IUPAC Name: tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C1Cc3ccccc3C1)C2(Cl)Cl)C(=O)C(N)=O
• InChI: InChI=1S/C28H36Cl2N4O6/c1-5-8-18(22(35)23(31)36)32-24(37)21-19-17(28(19,29)30)13-34(21)25(38)20(33-26(39)40-27(2,3)4)16-11-14-9-6-7-10-15(14)12-16/h6-7,9-10,16-21H,5,8,11-13H2,1-4H3,(H2,31,36)(H,32,37)(H,33,39)
• InChIKey: WYIAQFMVDCURQZ-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.52
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate (CID 21017652) is tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dichloro-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 tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate is CCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)OC(C)(C)C)C1Cc3ccccc3C1)C2(Cl)Cl)C(=O)C(N)=O.

What is the InChIKey of tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?

The InChIKey is WYIAQFMVDCURQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N4O6/c1-5-8-18(22(35)23(31)36)32-24(37)21-19-17(28(19,29)30)13-34(21)25(38)20(33-26(39)40-27(2,3)4)16-11-14-9-6-7-10-15(14)12-16/h6-7,9-10,16-21H,5,8,11-13H2,1-4H3,(H2,31,36)(H,32,37)(H,33,39).

What are the key properties of tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?

tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate has a molecular weight of 595.52 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 21017652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).