(2S)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]-5-phenylpentanoic acid

C33H32N2O4 — CID 166631228

IUPAC(2S)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]-5-phenylpentanoic acid
SMILESCc1ccc(CN(C(=O)N[C@@H](CCCc2ccccc2)C(=O)O)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C33H32N2O4/c1-24-15-17-26(18-16-24)23-35(31(36)29-21-19-28(20-22-29)27-12-6-3-7-13-27)33(39)34-30(32(37)38)14-8-11-25-9-4-2-5-10-25/h2-7,9-10,12-13,15-22,30H,8,11,14,23H2,1H3,(H,34,39)(H,37,38)/t30-/m0/s1
InChIKeyVAILLLKWFRICQE-PMERELPUSA-N
MW520.63 g/mol
LogP6.49
Rot. Bonds10

About (2S)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]-5-phenylpentanoic acid

(2S)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]-5-phenylpentanoic acid (PubChem CID 166631228) has the molecular formula C33H32N2O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is (2S)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]-5-phenylpentanoic acid
PubChem CID166631228
Molecular FormulaC33H32N2O4
Molecular Weight520.63 g/mol
Exact Mass520.24
IUPAC Name(2S)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]-5-phenylpentanoic acid
SMILESCc1ccc(CN(C(=O)N[C@@H](CCCc2ccccc2)C(=O)O)C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C33H32N2O4/c1-24-15-17-26(18-16-24)23-35(31(36)29-21-19-28(20-22-29)27-12-6-3-7-13-27)33(39)34-30(32(37)38)14-8-11-25-9-4-2-5-10-25/h2-7,9-10,12-13,15-22,30H,8,11,14,23H2,1H3,(H,34,39)(H,37,38)/t30-/m0/s1
InChIKeyVAILLLKWFRICQE-PMERELPUSA-N
XLogP6.49
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]-5-phenylpentanoic acid?
The IUPAC name of (2S)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]-5-phenylpentanoic acid (CID 166631228) is (2S)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for (2S)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]-5-phenylpentanoic acid is Cc1ccc(CN(C(=O)N[C@@H](CCCc2ccccc2)C(=O)O)C(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of (2S)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]-5-phenylpentanoic acid?
The InChIKey is VAILLLKWFRICQE-PMERELPUSA-N. The full InChI is InChI=1S/C33H32N2O4/c1-24-15-17-26(18-16-24)23-35(31(36)29-21-19-28(20-22-29)27-12-6-3-7-13-27)33(39)34-30(32(37)38)14-8-11-25-9-4-2-5-10-25/h2-7,9-10,12-13,15-22,30H,8,11,14,23H2,1H3,(H,34,39)(H,37,38)/t30-/m0/s1.
What are the key properties of (2S)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]-5-phenylpentanoic acid?
(2S)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]-5-phenylpentanoic acid has a molecular weight of 520.63 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4-methylphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 166631228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).