tert-butyl N-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-N-[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]carbamate

C32H32FN5O4 — CID 11813797

IUPACtert-butyl N-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-N-[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1cncn1Cc1ccc(C#N)c(F)c1)[C@H]1CCN(c2cccc3ccc(O)cc23)C1=O
InChIInChI=1S/C32H32FN5O4/c1-32(2,3)42-31(41)38(13-11-24-18-35-20-36(24)19-21-7-8-23(17-34)27(33)15-21)29-12-14-37(30(29)40)28-6-4-5-22-9-10-25(39)16-26(22)28/h4-10,15-16,18,20,29,39H,11-14,19H2,1-3H3/t29-/m0/s1
InChIKeyBEOPRCMAQOOXPI-LJAQVGFWSA-N
MW569.64 g/mol
LogP5.39
Rot. Bonds7

About tert-butyl N-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-N-[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]carbamate

tert-butyl N-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-N-[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 11813797) has the molecular formula C32H32FN5O4 and a molecular weight of 569.64 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-N-[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-N-[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]carbamate
PubChem CID11813797
Molecular FormulaC32H32FN5O4
Molecular Weight569.64 g/mol
Exact Mass569.24
IUPAC Nametert-butyl N-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-N-[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1cncn1Cc1ccc(C#N)c(F)c1)[C@H]1CCN(c2cccc3ccc(O)cc23)C1=O
InChIInChI=1S/C32H32FN5O4/c1-32(2,3)42-31(41)38(13-11-24-18-35-20-36(24)19-21-7-8-23(17-34)27(33)15-21)29-12-14-37(30(29)40)28-6-4-5-22-9-10-25(39)16-26(22)28/h4-10,15-16,18,20,29,39H,11-14,19H2,1-3H3/t29-/m0/s1
InChIKeyBEOPRCMAQOOXPI-LJAQVGFWSA-N
XLogP5.39
TPSA111.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.64
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-N-[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-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-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-N-[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-N-[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]carbamate (CID 11813797) is tert-butyl N-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-N-[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-N-[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-N-[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N(CCc1cncn1Cc1ccc(C#N)c(F)c1)[C@H]1CCN(c2cccc3ccc(O)cc23)C1=O.
What is the InChIKey of tert-butyl N-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-N-[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]carbamate?
The InChIKey is BEOPRCMAQOOXPI-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H32FN5O4/c1-32(2,3)42-31(41)38(13-11-24-18-35-20-36(24)19-21-7-8-23(17-34)27(33)15-21)29-12-14-37(30(29)40)28-6-4-5-22-9-10-25(39)16-26(22)28/h4-10,15-16,18,20,29,39H,11-14,19H2,1-3H3/t29-/m0/s1.
What are the key properties of tert-butyl N-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-N-[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]carbamate?
tert-butyl N-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-N-[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 569.64 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[(4-cyano-3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-N-[(3S)-1-(7-hydroxynaphthalen-1-yl)-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 11813797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).