(2R)-3-[[4-[[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C32H31F3N4O5 — CID 10282370

IUPAC(2R)-3-[[4-[[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESN#Cc1ccc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C32H31F3N4O5/c33-32(34,35)27-16-25(13-10-24(27)17-36)38-31(44)39(26-14-11-22(12-15-26)21-4-2-1-3-5-21)19-20-6-8-23(9-7-20)29(41)37-18-28(40)30(42)43/h6-16,21,28,40H,1-5,18-19H2,(H,37,41)(H,38,44)(H,42,43)/t28-/m1/s1
InChIKeyANMUHQCUTMTNRH-MUUNZHRXSA-N
MW608.62 g/mol
LogP6.04
Rot. Bonds9

About (2R)-3-[[4-[[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 10282370) has the molecular formula C32H31F3N4O5 and a molecular weight of 608.62 g/mol. Its IUPAC name is (2R)-3-[[4-[[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID10282370
Molecular FormulaC32H31F3N4O5
Molecular Weight608.62 g/mol
Exact Mass608.22
IUPAC Name(2R)-3-[[4-[[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESN#Cc1ccc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C32H31F3N4O5/c33-32(34,35)27-16-25(13-10-24(27)17-36)38-31(44)39(26-14-11-22(12-15-26)21-4-2-1-3-5-21)19-20-6-8-23(9-7-20)29(41)37-18-28(40)30(42)43/h6-16,21,28,40H,1-5,18-19H2,(H,37,41)(H,38,44)(H,42,43)/t28-/m1/s1
InChIKeyANMUHQCUTMTNRH-MUUNZHRXSA-N
XLogP6.04
TPSA142.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.62
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 10282370) is (2R)-3-[[4-[[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is N#Cc1ccc(NC(=O)N(Cc2ccc(C(=O)NC[C@@H](O)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)cc1C(F)(F)F.
What is the InChIKey of (2R)-3-[[4-[[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is ANMUHQCUTMTNRH-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H31F3N4O5/c33-32(34,35)27-16-25(13-10-24(27)17-36)38-31(44)39(26-14-11-22(12-15-26)21-4-2-1-3-5-21)19-20-6-8-23(9-7-20)29(41)37-18-28(40)30(42)43/h6-16,21,28,40H,1-5,18-19H2,(H,37,41)(H,38,44)(H,42,43)/t28-/m1/s1.
What are the key properties of (2R)-3-[[4-[[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 608.62 g/mol, XLogP of 6.04, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[N-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 10282370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).