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

C31H44N4O6 — CID 58606208

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

tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-6,6-dimethyl-2-[[1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (PubChem CID 58606208) has the molecular formula C31H44N4O6 and a molecular weight of 568.72 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-6,6-dimethyl-2-[[1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-6,6-dimethyl-2-[[1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
• PubChem CID: 58606208
• Molecular Formula: C31H44N4O6
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.33
• IUPAC Name: tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-6,6-dimethyl-2-[[1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-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)C)C1Cc3ccccc3C1)C2(C)C)C(=O)C(=O)NC
• InChI: InChI=1S/C31H44N4O6/c1-8-11-21(25(36)27(38)32-7)33-26(37)24-22-20(31(22,5)6)16-35(24)28(39)23(34-29(40)41-30(2,3)4)19-14-17-12-9-10-13-18(17)15-19/h9-10,12-13,19-24H,8,11,14-16H2,1-7H3,(H,32,38)(H,33,37)(H,34,40)/t20-,21?,22-,23-,24-/m0/s1
• InChIKey: FLQZXJNLULZHDA-ONZABHSXSA-N
• XLogP: 2.38
• 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	568.72
LogP ≤ 5	2.38
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 tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-6,6-dimethyl-2-[[1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-6,6-dimethyl-2-[[1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (CID 58606208) is tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-6,6-dimethyl-2-[[1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-6,6-dimethyl-2-[[1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-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)C)C1Cc3ccccc3C1)C2(C)C)C(=O)C(=O)NC.

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

The InChIKey is FLQZXJNLULZHDA-ONZABHSXSA-N. The full InChI is InChI=1S/C31H44N4O6/c1-8-11-21(25(36)27(38)32-7)33-26(37)24-22-20(31(22,5)6)16-35(24)28(39)23(34-29(40)41-30(2,3)4)19-14-17-12-9-10-13-18(17)15-19/h9-10,12-13,19-24H,8,11,14-16H2,1-7H3,(H,32,38)(H,33,37)(H,34,40)/t20-,21?,22-,23-,24-/m0/s1.

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

tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-6,6-dimethyl-2-[[1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate has a molecular weight of 568.72 g/mol, XLogP of 2.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-6,6-dimethyl-2-[[1-(methylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58606208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).