(2S)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid

C37H40N2O5 — CID 67589745

IUPAC(2S)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid
SMILESCC(C)CN(CCC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)O)C(Cc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C37H40N2O5/c1-27(2)25-39(23-22-34(40)44-26-29-14-8-4-9-15-29)37(43)38-35(36(41)42)33(24-28-12-6-3-7-13-28)32-20-18-31(19-21-32)30-16-10-5-11-17-30/h3-21,27,33,35H,22-26H2,1-2H3,(H,38,43)(H,41,42)/t33?,35-/m0/s1
InChIKeyQULTUZREZXNDDQ-XZEQTHJSSA-N
MW592.74 g/mol
LogP6.93
Rot. Bonds14

About (2S)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid

(2S)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid (PubChem CID 67589745) has the molecular formula C37H40N2O5 and a molecular weight of 592.74 g/mol. Its IUPAC name is (2S)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid
PubChem CID67589745
Molecular FormulaC37H40N2O5
Molecular Weight592.74 g/mol
Exact Mass592.29
IUPAC Name(2S)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid
SMILESCC(C)CN(CCC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)O)C(Cc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C37H40N2O5/c1-27(2)25-39(23-22-34(40)44-26-29-14-8-4-9-15-29)37(43)38-35(36(41)42)33(24-28-12-6-3-7-13-28)32-20-18-31(19-21-32)30-16-10-5-11-17-30/h3-21,27,33,35H,22-26H2,1-2H3,(H,38,43)(H,41,42)/t33?,35-/m0/s1
InChIKeyQULTUZREZXNDDQ-XZEQTHJSSA-N
XLogP6.93
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 67589757
(2S)-2-[[[(1S)-1-carboxy-3-phenyl-2-(4-phenylphenyl)propyl]carbamoyl-(2-methylpropyl)amino]methyl]-4-phenylbutanoic acid
CID 67589440
(2S)-2-[[[(2S)-3-(2-methoxyphenoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid
CID 67588799
(2S)-2-[[[3-(2-methylpropoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70132470
(2S)-2-[[[(2S)-3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid
CID 67588568
(2S)-2-[[2-methylpropyl-[(2S)-4-phenyl-2-phenylmethoxycarbonylbutyl]carbamoyl]amino]-3-(4-naphthalen-1-ylphenyl)-4-phenylbutanoic acid
CID 67590158
(2S)-2-[[[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid
CID 67589444
(2S)-2-[[[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70131175
(2S)-2-[[[3-(2-acetamidoethoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 54248991
(2S)-3-(2-bromonaphthalen-1-yl)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]propanoic acid
CID 70131919
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 70255805
benzyl (2S)-2-[[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
CID 18393241

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid?
The IUPAC name of (2S)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid (CID 67589745) is (2S)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid.
What is the SMILES notation for (2S)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid?
The canonical SMILES for (2S)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid is CC(C)CN(CCC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)O)C(Cc1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid?
The InChIKey is QULTUZREZXNDDQ-XZEQTHJSSA-N. The full InChI is InChI=1S/C37H40N2O5/c1-27(2)25-39(23-22-34(40)44-26-29-14-8-4-9-15-29)37(43)38-35(36(41)42)33(24-28-12-6-3-7-13-28)32-20-18-31(19-21-32)30-16-10-5-11-17-30/h3-21,27,33,35H,22-26H2,1-2H3,(H,38,43)(H,41,42)/t33?,35-/m0/s1.
What are the key properties of (2S)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid?
(2S)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid has a molecular weight of 592.74 g/mol, XLogP of 6.93, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-methylpropyl-(3-oxo-3-phenylmethoxypropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid is sourced from PubChem (CID 67589745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).