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

C29H38Cl2N4O6 — CID 21017642

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

tert-butyl N-[2-[6,6-dichloro-2-[[1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate (PubChem CID 21017642) has the molecular formula C29H38Cl2N4O6 and a molecular weight of 609.55 g/mol. Its IUPAC name is tert-butyl N-[2-[6,6-dichloro-2-[[1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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-[6,6-dichloro-2-[[1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
• PubChem CID: 21017642
• Molecular Formula: C29H38Cl2N4O6
• Molecular Weight: 609.55 g/mol
• Exact Mass: 608.22
• IUPAC Name: tert-butyl N-[2-[6,6-dichloro-2-[[1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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(=O)NC
• InChI: InChI=1S/C29H38Cl2N4O6/c1-6-9-19(23(36)25(38)32-5)33-24(37)22-20-18(29(20,30)31)14-35(22)26(39)21(34-27(40)41-28(2,3)4)17-12-15-10-7-8-11-16(15)13-17/h7-8,10-11,17-22H,6,9,12-14H2,1-5H3,(H,32,38)(H,33,37)(H,34,40)
• InChIKey: NDJVMHCNCDEIGZ-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 133.91 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	609.55
LogP ≤ 5	2.53
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-[6,6-dichloro-2-[[1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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-[6,6-dichloro-2-[[1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate (CID 21017642) is tert-butyl N-[2-[6,6-dichloro-2-[[1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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-[6,6-dichloro-2-[[1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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-[6,6-dichloro-2-[[1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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(=O)NC.

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

The InChIKey is NDJVMHCNCDEIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl2N4O6/c1-6-9-19(23(36)25(38)32-5)33-24(37)22-20-18(29(20,30)31)14-35(22)26(39)21(34-27(40)41-28(2,3)4)17-12-15-10-7-8-11-16(15)13-17/h7-8,10-11,17-22H,6,9,12-14H2,1-5H3,(H,32,38)(H,33,37)(H,34,40).

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

tert-butyl N-[2-[6,6-dichloro-2-[[1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate has a molecular weight of 609.55 g/mol, XLogP of 2.53, 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-[6,6-dichloro-2-[[1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 21017642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).