(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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Related Compounds

1H-Pyrrole-3-acetic acid, 2,5-dihydro-2-(4-fluorophenyl)-5-oxo-1-phenyl-4-(phenylamino)-
CID 3073462
(2S)-1-[(2S)-2-[[(S)-[(2S)-1-(4-aminobenzoyl)pyrrolidin-2-yl]-carboxymethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 137652126
N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 24882338
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 117977916
1,3-Dihydro-alpha-(3-((4-methylphenyl)amino)-3-oxopropyl)-1,3-dioxo-2H-isoindole-2-acetic acid
CID 653406
N-(4-(Methylamino)-benzoyl)-L-glutamic acid
CID 283555
N-({3-[({4-[(Z)-(2,4-Dioxo-1,3-Thiazolidin-5-Ylidene)methyl]phenyl}amino)methyl]phenyl}carbonyl)-D-Glutamic Acid
CID 46870009
(+/-)-2-(2-Cinnamamidobenzamido)-3-phenylpropanoic acid
CID 11200806
(S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
CID 9829096
(S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(2-methyl-5-nitro-benzoylamino)-phenyl]-propionic acid
CID 10256855
(S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
CID 10257083
(S)-2-[((R)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
CID 44278999

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).