tert-butyl N-[(1S)-2-[(2S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate

C27H42F2N4O6 — CID 59115687

About tert-butyl N-[(1S)-2-[(2S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(2S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate (PubChem CID 59115687) has the molecular formula C27H42F2N4O6 and a molecular weight of 556.65 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(2S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[(2S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate
• PubChem CID: 59115687
• Molecular Formula: C27H42F2N4O6
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.31
• IUPAC Name: tert-butyl N-[(1S)-2-[(2S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C2(C)C)C(=O)C(N)=O
• InChI: InChI=1S/C27H42F2N4O6/c1-7-8-16(20(34)21(30)35)31-22(36)19-17-15(26(17,5)6)13-33(19)23(37)18(32-24(38)39-25(2,3)4)14-9-11-27(28,29)12-10-14/h14-19H,7-13H2,1-6H3,(H2,30,35)(H,31,36)(H,32,38)/t15?,16?,17?,18-,19-/m0/s1
• InChIKey: RYDIKPPNMYVKCF-QKBRSHRXSA-N
• XLogP: 2.53
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	2.53
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)-2-[(2S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[(2S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate (CID 59115687) is tert-butyl N-[(1S)-2-[(2S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[(2S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[(2S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate is CCCC(NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C2(C)C)C(=O)C(N)=O.

What is the InChIKey of tert-butyl N-[(1S)-2-[(2S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate?

The InChIKey is RYDIKPPNMYVKCF-QKBRSHRXSA-N. The full InChI is InChI=1S/C27H42F2N4O6/c1-7-8-16(20(34)21(30)35)31-22(36)19-17-15(26(17,5)6)13-33(19)23(37)18(32-24(38)39-25(2,3)4)14-9-11-27(28,29)12-10-14/h14-19H,7-13H2,1-6H3,(H2,30,35)(H,31,36)(H,32,38)/t15?,16?,17?,18-,19-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-2-[(2S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-2-[(2S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate has a molecular weight of 556.65 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-[(1S)-2-[(2S)-2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 59115687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).