(3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid

C30H34N2O4 — CID 69484811

IUPAC(3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CC(=O)O)C(=O)N(C)C(C(=O)NCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H34N2O4/c1-21(2)18-26(19-27(33)34)30(36)32(3)28(29(35)31-20-22-10-6-4-7-11-22)25-16-14-24(15-17-25)23-12-8-5-9-13-23/h4-17,21,26,28H,18-20H2,1-3H3,(H,31,35)(H,33,34)/t26-,28?/m1/s1
InChIKeyFMHYKJHREBDHKH-HSLSYKTRSA-N
MW486.61 g/mol
LogP5.31
Rot. Bonds11

About (3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid

(3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid (PubChem CID 69484811) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is (3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid
PubChem CID69484811
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name(3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid
SMILESCC(C)C[C@H](CC(=O)O)C(=O)N(C)C(C(=O)NCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H34N2O4/c1-21(2)18-26(19-27(33)34)30(36)32(3)28(29(35)31-20-22-10-6-4-7-11-22)25-16-14-24(15-17-25)23-12-8-5-9-13-23/h4-17,21,26,28H,18-20H2,1-3H3,(H,31,35)(H,33,34)/t26-,28?/m1/s1
InChIKeyFMHYKJHREBDHKH-HSLSYKTRSA-N
XLogP5.31
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043589
(3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 10523588
(2S)-N-benzyl-2-hydroxy-4-methylpentanamide
CID 10822877
tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045929
3-[benzylcarbamoyl-[(1-methylcyclopropyl)methyl]carbamoyl]-5-methylhexanoic acid
CID 22101964
tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043604
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 69487120
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045014
4-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid
CID 67556013
(3S,4R)-3-(benzylcarbamoyl)-4-phenylpentanoic acid
CID 805106
methyl (3R)-3-[[2-[(3,4-dimethylphenyl)methylamino]-2-oxo-1-(4-phenylphenyl)ethyl]carbamoyl]-5-methylhexanoate
CID 86614710
N-benzyl-N'-hydroxy-2-[methyl-(4-phenylbenzoyl)amino]propanediamide
CID 89412989

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid?
The IUPAC name of (3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid (CID 69484811) is (3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid.
What is the SMILES notation for (3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid?
The canonical SMILES for (3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid is CC(C)C[C@H](CC(=O)O)C(=O)N(C)C(C(=O)NCc1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid?
The InChIKey is FMHYKJHREBDHKH-HSLSYKTRSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-21(2)18-26(19-27(33)34)30(36)32(3)28(29(35)31-20-22-10-6-4-7-11-22)25-16-14-24(15-17-25)23-12-8-5-9-13-23/h4-17,21,26,28H,18-20H2,1-3H3,(H,31,35)(H,33,34)/t26-,28?/m1/s1.
What are the key properties of (3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid?
(3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid has a molecular weight of 486.61 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid is sourced from PubChem (CID 69484811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).