tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-[(4S)-5-[1-(3-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate

C28H34N6O4 — CID 70322300

IUPACtert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-[(4S)-5-[1-(3-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(c1cccc(C#N)c1)N1C(=O)C2C[C@H]1CN2CC(NC(=O)OC(C)(C)C)C(=O)N1C(C#N)CC2CC21
InChIInChI=1S/C28H34N6O4/c1-16(18-7-5-6-17(8-18)12-29)33-21-11-24(26(33)36)32(14-21)15-22(31-27(37)38-28(2,3)4)25(35)34-20(13-30)9-19-10-23(19)34/h5-8,16,19-24H,9-11,14-15H2,1-4H3,(H,31,37)/t16?,19?,20?,21-,22?,23?,24?/m0/s1
InChIKeyUXHPBUKCPOTJRI-OPRRMZHPSA-N
MW518.62 g/mol
LogP2.31
Rot. Bonds6

About tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-[(4S)-5-[1-(3-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-[(4S)-5-[1-(3-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 70322300) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-[(4S)-5-[1-(3-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-[(4S)-5-[1-(3-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
PubChem CID70322300
Molecular FormulaC28H34N6O4
Molecular Weight518.62 g/mol
Exact Mass518.26
IUPAC Nametert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-[(4S)-5-[1-(3-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(c1cccc(C#N)c1)N1C(=O)C2C[C@H]1CN2CC(NC(=O)OC(C)(C)C)C(=O)N1C(C#N)CC2CC21
InChIInChI=1S/C28H34N6O4/c1-16(18-7-5-6-17(8-18)12-29)33-21-11-24(26(33)36)32(14-21)15-22(31-27(37)38-28(2,3)4)25(35)34-20(13-30)9-19-10-23(19)34/h5-8,16,19-24H,9-11,14-15H2,1-4H3,(H,31,37)/t16?,19?,20?,21-,22?,23?,24?/m0/s1
InChIKeyUXHPBUKCPOTJRI-OPRRMZHPSA-N
XLogP2.31
TPSA129.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-[(4S)-5-[1-(3-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-[(4S)-5-[1-(3-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-[(4S)-5-[1-(3-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (CID 70322300) is tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-[(4S)-5-[1-(3-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-[(4S)-5-[1-(3-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-[(4S)-5-[1-(3-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is CC(c1cccc(C#N)c1)N1C(=O)C2C[C@H]1CN2CC(NC(=O)OC(C)(C)C)C(=O)N1C(C#N)CC2CC21.
What is the InChIKey of tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-[(4S)-5-[1-(3-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is UXHPBUKCPOTJRI-OPRRMZHPSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-16(18-7-5-6-17(8-18)12-29)33-21-11-24(26(33)36)32(14-21)15-22(31-27(37)38-28(2,3)4)25(35)34-20(13-30)9-19-10-23(19)34/h5-8,16,19-24H,9-11,14-15H2,1-4H3,(H,31,37)/t16?,19?,20?,21-,22?,23?,24?/m0/s1.
What are the key properties of tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-[(4S)-5-[1-(3-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-[(4S)-5-[1-(3-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 518.62 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-[(4S)-5-[1-(3-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70322300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).