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

C29H40FN5O3 — CID 143318548

IUPACtert-butyl N-[3-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate
SMILESC=C(C(CN1C[C@@H]2CC1C(O)N2[C@@H](CC)c1ccc(F)cc1)NC(=O)OC(C)(C)C)N1C(C#N)CC2C[C@@H]21
InChIInChI=1S/C29H40FN5O3/c1-6-24(18-7-9-20(30)10-8-18)35-22-13-26(27(35)36)33(15-22)16-23(32-28(37)38-29(3,4)5)17(2)34-21(14-31)11-19-12-25(19)34/h7-10,19,21-27,36H,2,6,11-13,15-16H2,1,3-5H3,(H,32,37)/t19?,21?,22-,23?,24-,25-,26?,27?/m0/s1
InChIKeyPYUFUSRFJKKWHK-PLLWSPTBSA-N
MW525.67 g/mol
LogP3.75
Rot. Bonds8

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

tert-butyl N-[3-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate (PubChem CID 143318548) has the molecular formula C29H40FN5O3 and a molecular weight of 525.67 g/mol. Its IUPAC name is tert-butyl N-[3-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate
PubChem CID143318548
Molecular FormulaC29H40FN5O3
Molecular Weight525.67 g/mol
Exact Mass525.31
IUPAC Nametert-butyl N-[3-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate
SMILESC=C(C(CN1C[C@@H]2CC1C(O)N2[C@@H](CC)c1ccc(F)cc1)NC(=O)OC(C)(C)C)N1C(C#N)CC2C[C@@H]21
InChIInChI=1S/C29H40FN5O3/c1-6-24(18-7-9-20(30)10-8-18)35-22-13-26(27(35)36)33(15-22)16-23(32-28(37)38-29(3,4)5)17(2)34-21(14-31)11-19-12-25(19)34/h7-10,19,21-27,36H,2,6,11-13,15-16H2,1,3-5H3,(H,32,37)/t19?,21?,22-,23?,24-,25-,26?,27?/m0/s1
InChIKeyPYUFUSRFJKKWHK-PLLWSPTBSA-N
XLogP3.75
TPSA92.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-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-[3-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate (CID 143318548) is tert-butyl N-[3-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate is C=C(C(CN1C[C@@H]2CC1C(O)N2[C@@H](CC)c1ccc(F)cc1)NC(=O)OC(C)(C)C)N1C(C#N)CC2C[C@@H]21.
What is the InChIKey of tert-butyl N-[3-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate?
The InChIKey is PYUFUSRFJKKWHK-PLLWSPTBSA-N. The full InChI is InChI=1S/C29H40FN5O3/c1-6-24(18-7-9-20(30)10-8-18)35-22-13-26(27(35)36)33(15-22)16-23(32-28(37)38-29(3,4)5)17(2)34-21(14-31)11-19-12-25(19)34/h7-10,19,21-27,36H,2,6,11-13,15-16H2,1,3-5H3,(H,32,37)/t19?,21?,22-,23?,24-,25-,26?,27?/m0/s1.
What are the key properties of tert-butyl N-[3-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate?
tert-butyl N-[3-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate has a molecular weight of 525.67 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(1S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(4S)-5-[(1S)-1-(4-fluorophenyl)propyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-3-en-2-yl]carbamate is sourced from PubChem (CID 143318548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).