(2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]amino]-3-phenylpropanoic acid

C36H31F3N2O3 — CID 101057610

IUPAC(2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]amino]-3-phenylpropanoic acid
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)C(c1cccc2ccccc12)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C36H31F3N2O3/c37-36(38,39)29-20-18-26(19-21-29)23-40-34(42)33(31-17-9-15-28-14-7-8-16-30(28)31)41(24-27-12-5-2-6-13-27)32(35(43)44)22-25-10-3-1-4-11-25/h1-21,32-33H,22-24H2,(H,40,42)(H,43,44)/t32-,33?/m0/s1
InChIKeyKBOIHHTYAMUJAI-JEFWXSHNSA-N
MW596.65 g/mol
LogP7.41
Rot. Bonds11

About (2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]amino]-3-phenylpropanoic acid

(2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]amino]-3-phenylpropanoic acid (PubChem CID 101057610) has the molecular formula C36H31F3N2O3 and a molecular weight of 596.65 g/mol. Its IUPAC name is (2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]amino]-3-phenylpropanoic acid
PubChem CID101057610
Molecular FormulaC36H31F3N2O3
Molecular Weight596.65 g/mol
Exact Mass596.23
IUPAC Name(2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]amino]-3-phenylpropanoic acid
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)C(c1cccc2ccccc12)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C36H31F3N2O3/c37-36(38,39)29-20-18-26(19-21-29)23-40-34(42)33(31-17-9-15-28-14-7-8-16-30(28)31)41(24-27-12-5-2-6-13-27)32(35(43)44)22-25-10-3-1-4-11-25/h1-21,32-33H,22-24H2,(H,40,42)(H,43,44)/t32-,33?/m0/s1
InChIKeyKBOIHHTYAMUJAI-JEFWXSHNSA-N
XLogP7.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-phenylpropanoic acid
CID 101057612
2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-phenylpropanoic acid
CID 142078884
(2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid
CID 11225670
2-(carbamoylamino)-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 18164591
N-[(2S)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-4-(trifluoromethyl)benzamide
CID 8701479
2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 102432449
(1R)-1-naphthalen-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 70834221
2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 74291958
1-[2-(dimethylamino)-3-phenylpropyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 78832463
N-(2-hydroxy-2-naphthalen-1-ylethyl)-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 56764179
N-benzyl-5-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]furan-2-carboxamide
CID 42753762
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]amino]-3-phenylpropanoic acid (CID 101057610) is (2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]amino]-3-phenylpropanoic acid is O=C(NCc1ccc(C(F)(F)F)cc1)C(c1cccc2ccccc12)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]amino]-3-phenylpropanoic acid?
The InChIKey is KBOIHHTYAMUJAI-JEFWXSHNSA-N. The full InChI is InChI=1S/C36H31F3N2O3/c37-36(38,39)29-20-18-26(19-21-29)23-40-34(42)33(31-17-9-15-28-14-7-8-16-30(28)31)41(24-27-12-5-2-6-13-27)32(35(43)44)22-25-10-3-1-4-11-25/h1-21,32-33H,22-24H2,(H,40,42)(H,43,44)/t32-,33?/m0/s1.
What are the key properties of (2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]amino]-3-phenylpropanoic acid?
(2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]amino]-3-phenylpropanoic acid has a molecular weight of 596.65 g/mol, XLogP of 7.41, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[1-naphthalen-1-yl-2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 101057610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).