(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(2-phenylpropan-2-ylamino)pentanoic acid

C27H28N2O4 — CID 54586903

IUPAC(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(2-phenylpropan-2-ylamino)pentanoic acid
SMILESCC(C)(NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C27H28N2O4/c1-27(2,22-11-7-4-8-12-22)29-26(33)23(17-18-24(30)31)28-25(32)21-15-13-20(14-16-21)19-9-5-3-6-10-19/h3-16,23H,17-18H2,1-2H3,(H,28,32)(H,29,33)(H,30,31)/t23-/m0/s1
InChIKeyGNXPWESCFLVDRD-QHCPKHFHSA-N
MW444.53 g/mol
LogP4.37
Rot. Bonds9

About (4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(2-phenylpropan-2-ylamino)pentanoic acid

(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(2-phenylpropan-2-ylamino)pentanoic acid (PubChem CID 54586903) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is (4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(2-phenylpropan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(2-phenylpropan-2-ylamino)pentanoic acid
PubChem CID54586903
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(2-phenylpropan-2-ylamino)pentanoic acid
SMILESCC(C)(NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C27H28N2O4/c1-27(2,22-11-7-4-8-12-22)29-26(33)23(17-18-24(30)31)28-25(32)21-15-13-20(14-16-21)19-9-5-3-6-10-19/h3-16,23H,17-18H2,1-2H3,(H,28,32)(H,29,33)(H,30,31)/t23-/m0/s1
InChIKeyGNXPWESCFLVDRD-QHCPKHFHSA-N
XLogP4.37
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(2-phenylpropan-2-ylamino)pentanoic acid?
The IUPAC name of (4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(2-phenylpropan-2-ylamino)pentanoic acid (CID 54586903) is (4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(2-phenylpropan-2-ylamino)pentanoic acid.
What is the SMILES notation for (4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(2-phenylpropan-2-ylamino)pentanoic acid?
The canonical SMILES for (4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(2-phenylpropan-2-ylamino)pentanoic acid is CC(C)(NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of (4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(2-phenylpropan-2-ylamino)pentanoic acid?
The InChIKey is GNXPWESCFLVDRD-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-27(2,22-11-7-4-8-12-22)29-26(33)23(17-18-24(30)31)28-25(32)21-15-13-20(14-16-21)19-9-5-3-6-10-19/h3-16,23H,17-18H2,1-2H3,(H,28,32)(H,29,33)(H,30,31)/t23-/m0/s1.
What are the key properties of (4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(2-phenylpropan-2-ylamino)pentanoic acid?
(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(2-phenylpropan-2-ylamino)pentanoic acid has a molecular weight of 444.53 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(2-phenylpropan-2-ylamino)pentanoic acid is sourced from PubChem (CID 54586903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).