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

C33H34N4O7 — CID 11758257

IUPAC(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[4-(3-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(C(=O)N2CCN(C(=O)c3cccc(O)c3)CC2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C33H34N4O7/c38-26-8-4-7-25(20-26)32(42)36-17-15-35(16-18-36)31(41)24-11-9-22(10-12-24)19-27(33(43)44)34-30(40)28-13-14-29(39)37(28)21-23-5-2-1-3-6-23/h1-12,20,27-28,38H,13-19,21H2,(H,34,40)(H,43,44)/t27-,28-/m0/s1
InChIKeyXZEWSEUDEYTGHS-NSOVKSMOSA-N
MW598.66 g/mol
LogP2.29
Rot. Bonds9

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

(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[4-(3-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]propanoic acid (PubChem CID 11758257) has the molecular formula C33H34N4O7 and a molecular weight of 598.66 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[4-(3-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[4-(3-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]propanoic acid
PubChem CID11758257
Molecular FormulaC33H34N4O7
Molecular Weight598.66 g/mol
Exact Mass598.24
IUPAC Name(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[4-(3-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(C(=O)N2CCN(C(=O)c3cccc(O)c3)CC2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C33H34N4O7/c38-26-8-4-7-25(20-26)32(42)36-17-15-35(16-18-36)31(41)24-11-9-22(10-12-24)19-27(33(43)44)34-30(40)28-13-14-29(39)37(28)21-23-5-2-1-3-6-23/h1-12,20,27-28,38H,13-19,21H2,(H,34,40)(H,43,44)/t27-,28-/m0/s1
InChIKeyXZEWSEUDEYTGHS-NSOVKSMOSA-N
XLogP2.29
TPSA147.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.66
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12043818
4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid
CID 102022444
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 21349552
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 21349554
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]propanoic acid
CID 12042474
(2R)-2-[(1-benzoylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367535
(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67094975
N-[(2R)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-1-benzyl-6-oxopiperidine-2-carboxamide
CID 66644739
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid
CID 101025224
1-benzyl-N-[3,4-dioxo-1-phenyl-4-(propan-2-yloxyamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 53257551
1-benzyl-N-butan-2-yl-5-oxopyrrolidine-2-carboxamide
CID 110387564
(2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 66644849

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[4-(3-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[4-(3-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]propanoic acid (CID 11758257) is (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[4-(3-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[4-(3-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[4-(3-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]propanoic acid is O=C(O)[C@H](Cc1ccc(C(=O)N2CCN(C(=O)c3cccc(O)c3)CC2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[4-(3-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]propanoic acid?
The InChIKey is XZEWSEUDEYTGHS-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H34N4O7/c38-26-8-4-7-25(20-26)32(42)36-17-15-35(16-18-36)31(41)24-11-9-22(10-12-24)19-27(33(43)44)34-30(40)28-13-14-29(39)37(28)21-23-5-2-1-3-6-23/h1-12,20,27-28,38H,13-19,21H2,(H,34,40)(H,43,44)/t27-,28-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[4-(3-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]propanoic acid?
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[4-(3-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]propanoic acid has a molecular weight of 598.66 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[4-(3-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]propanoic acid is sourced from PubChem (CID 11758257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).