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

C27H34N6O4 — CID 70322116

IUPACtert-butyl N-[1-[(4S)-5-(2-carbamoylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)but-3-en-2-yl]carbamate
SMILESC=C(C(CN1C[C@@H]2CC1C(=O)N2c1ccccc1C(N)=O)NC(=O)OC(C)(C)C)N1C(C#N)CC2CC21
InChIInChI=1S/C27H34N6O4/c1-15(32-17(12-28)9-16-10-22(16)32)20(30-26(36)37-27(2,3)4)14-31-13-18-11-23(31)25(35)33(18)21-8-6-5-7-19(21)24(29)34/h5-8,16-18,20,22-23H,1,9-11,13-14H2,2-4H3,(H2,29,34)(H,30,36)/t16?,17?,18-,20?,22?,23?/m0/s1
InChIKeyLLEGBLLDQRVDRG-BMLBZQBASA-N
MW506.61 g/mol
LogP1.97
Rot. Bonds7

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

tert-butyl N-[1-[(4S)-5-(2-carbamoylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)but-3-en-2-yl]carbamate (PubChem CID 70322116) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is tert-butyl N-[1-[(4S)-5-(2-carbamoylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)but-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4S)-5-(2-carbamoylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)but-3-en-2-yl]carbamate
PubChem CID70322116
Molecular FormulaC27H34N6O4
Molecular Weight506.61 g/mol
Exact Mass506.26
IUPAC Nametert-butyl N-[1-[(4S)-5-(2-carbamoylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)but-3-en-2-yl]carbamate
SMILESC=C(C(CN1C[C@@H]2CC1C(=O)N2c1ccccc1C(N)=O)NC(=O)OC(C)(C)C)N1C(C#N)CC2CC21
InChIInChI=1S/C27H34N6O4/c1-15(32-17(12-28)9-16-10-22(16)32)20(30-26(36)37-27(2,3)4)14-31-13-18-11-23(31)25(35)33(18)21-8-6-5-7-19(21)24(29)34/h5-8,16-18,20,22-23H,1,9-11,13-14H2,2-4H3,(H2,29,34)(H,30,36)/t16?,17?,18-,20?,22?,23?/m0/s1
InChIKeyLLEGBLLDQRVDRG-BMLBZQBASA-N
XLogP1.97
TPSA132.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4S)-5-(2-carbamoylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)but-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4S)-5-(2-carbamoylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)but-3-en-2-yl]carbamate (CID 70322116) is tert-butyl N-[1-[(4S)-5-(2-carbamoylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)but-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4S)-5-(2-carbamoylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)but-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4S)-5-(2-carbamoylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)but-3-en-2-yl]carbamate is C=C(C(CN1C[C@@H]2CC1C(=O)N2c1ccccc1C(N)=O)NC(=O)OC(C)(C)C)N1C(C#N)CC2CC21.
What is the InChIKey of tert-butyl N-[1-[(4S)-5-(2-carbamoylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)but-3-en-2-yl]carbamate?
The InChIKey is LLEGBLLDQRVDRG-BMLBZQBASA-N. The full InChI is InChI=1S/C27H34N6O4/c1-15(32-17(12-28)9-16-10-22(16)32)20(30-26(36)37-27(2,3)4)14-31-13-18-11-23(31)25(35)33(18)21-8-6-5-7-19(21)24(29)34/h5-8,16-18,20,22-23H,1,9-11,13-14H2,2-4H3,(H2,29,34)(H,30,36)/t16?,17?,18-,20?,22?,23?/m0/s1.
What are the key properties of tert-butyl N-[1-[(4S)-5-(2-carbamoylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)but-3-en-2-yl]carbamate?
tert-butyl N-[1-[(4S)-5-(2-carbamoylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)but-3-en-2-yl]carbamate has a molecular weight of 506.61 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4S)-5-(2-carbamoylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)but-3-en-2-yl]carbamate is sourced from PubChem (CID 70322116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).