tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclopropyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopentyl-2-oxoethyl]carbamate

C27H42N4O6 — CID 16087163

About tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclopropyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopentyl-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclopropyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopentyl-2-oxoethyl]carbamate (PubChem CID 16087163) has the molecular formula C27H42N4O6 and a molecular weight of 518.60 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopentyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclopropyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopentyl-2-oxoethyl]carbamate
• PubChem CID: 16087163
• Molecular Formula: C27H42N4O6
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.31
• IUPAC Name: tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopentyl-2-oxoethyl]carbamate
• SMILES: CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C3CCCC3)NC(=O)OC(C)(C)C)C(=O)NC(CC4CC4)C(=O)C(=O)N)C
• InChI: InChI=1S/C27H42N4O6/c1-26(2,3)37-25(36)30-19(15-8-6-7-9-15)24(35)31-13-16-18(27(16,4)5)20(31)23(34)29-17(12-14-10-11-14)21(32)22(28)33/h14-20H,6-13H2,1-5H3,(H2,28,33)(H,29,34)(H,30,36)/t16-,17?,18-,19-,20-/m0/s1
• InChIKey: ZNTVNFNNIAMMQO-CRJJDSQLSA-N
• XLogP: 3.30
• TPSA: 148.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: 962

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	3.30
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-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclopropyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopentyl-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclopropyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopentyl-2-oxoethyl]carbamate (CID 16087163) is tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopentyl-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclopropyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopentyl-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclopropyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopentyl-2-oxoethyl]carbamate is CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C3CCCC3)NC(=O)OC(C)(C)C)C(=O)NC(CC4CC4)C(=O)C(=O)N)C.

What is the InChIKey of tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclopropyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopentyl-2-oxoethyl]carbamate?

The InChIKey is ZNTVNFNNIAMMQO-CRJJDSQLSA-N. The full InChI is InChI=1S/C27H42N4O6/c1-26(2,3)37-25(36)30-19(15-8-6-7-9-15)24(35)31-13-16-18(27(16,4)5)20(31)23(34)29-17(12-14-10-11-14)21(32)22(28)33/h14-20H,6-13H2,1-5H3,(H2,28,33)(H,29,34)(H,30,36)/t16-,17?,18-,19-,20-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclopropyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopentyl-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclopropyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopentyl-2-oxoethyl]carbamate has a molecular weight of 518.60 g/mol, XLogP of 3.30, 11 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-[(1R,2S,5S)-2-[(1-carbamoyl-3-cyclopropyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopentyl-2-oxoethyl]carbamate is sourced from PubChem (CID 16087163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).