(2S)-3-(4-benzamidophenyl)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid

C28H27N3O5 — CID 12043252

IUPAC(2S)-3-(4-benzamidophenyl)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C28H27N3O5/c32-25-16-15-24(31(25)18-20-7-3-1-4-8-20)27(34)30-23(28(35)36)17-19-11-13-22(14-12-19)29-26(33)21-9-5-2-6-10-21/h1-14,23-24H,15-18H2,(H,29,33)(H,30,34)(H,35,36)/t23-,24-/m0/s1
InChIKeyHHXMIWYEGYZWLB-ZEQRLZLVSA-N
MW485.54 g/mol
LogP3.24
Rot. Bonds9

About (2S)-3-(4-benzamidophenyl)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-(4-benzamidophenyl)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 12043252) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is (2S)-3-(4-benzamidophenyl)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-benzamidophenyl)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID12043252
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name(2S)-3-(4-benzamidophenyl)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C28H27N3O5/c32-25-16-15-24(31(25)18-20-7-3-1-4-8-20)27(34)30-23(28(35)36)17-19-11-13-22(14-12-19)29-26(33)21-9-5-2-6-10-21/h1-14,23-24H,15-18H2,(H,29,33)(H,30,34)(H,35,36)/t23-,24-/m0/s1
InChIKeyHHXMIWYEGYZWLB-ZEQRLZLVSA-N
XLogP3.24
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-benzamidophenyl)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-benzamidophenyl)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid (CID 12043252) is (2S)-3-(4-benzamidophenyl)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-benzamidophenyl)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-benzamidophenyl)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid is O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccccc1.
What is the InChIKey of (2S)-3-(4-benzamidophenyl)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is HHXMIWYEGYZWLB-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H27N3O5/c32-25-16-15-24(31(25)18-20-7-3-1-4-8-20)27(34)30-23(28(35)36)17-19-11-13-22(14-12-19)29-26(33)21-9-5-2-6-10-21/h1-14,23-24H,15-18H2,(H,29,33)(H,30,34)(H,35,36)/t23-,24-/m0/s1.
What are the key properties of (2S)-3-(4-benzamidophenyl)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-(4-benzamidophenyl)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 485.54 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-benzamidophenyl)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 12043252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).