1-[2-[benzyl-[benzyl-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethyl]carbamoyl]amino]acetyl]-2,3-dihydropyrrole-5-carboxylic acid

C29H32N4O7 — CID 70034617

IUPAC1-[2-[benzyl-[benzyl-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethyl]carbamoyl]amino]acetyl]-2,3-dihydropyrrole-5-carboxylic acid
SMILESO=C(O)C1=CCCN1C(=O)CN(Cc1ccccc1)C(=O)N(CC(=O)N1CCC[C@@H]1C(=O)O)Cc1ccccc1
InChIInChI=1S/C29H32N4O7/c34-25(32-15-7-13-23(32)27(36)37)19-30(17-21-9-3-1-4-10-21)29(40)31(18-22-11-5-2-6-12-22)20-26(35)33-16-8-14-24(33)28(38)39/h1-6,9-13,24H,7-8,14-20H2,(H,36,37)(H,38,39)/t24-/m1/s1
InChIKeyOSIWWPLWENVUNT-XMMPIXPASA-N
MW548.60 g/mol
LogP2.39
Rot. Bonds10

About 1-[2-[benzyl-[benzyl-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethyl]carbamoyl]amino]acetyl]-2,3-dihydropyrrole-5-carboxylic acid

1-[2-[benzyl-[benzyl-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethyl]carbamoyl]amino]acetyl]-2,3-dihydropyrrole-5-carboxylic acid (PubChem CID 70034617) has the molecular formula C29H32N4O7 and a molecular weight of 548.60 g/mol. Its IUPAC name is 1-[2-[benzyl-[benzyl-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethyl]carbamoyl]amino]acetyl]-2,3-dihydropyrrole-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-[benzyl-[benzyl-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethyl]carbamoyl]amino]acetyl]-2,3-dihydropyrrole-5-carboxylic acid
PubChem CID70034617
Molecular FormulaC29H32N4O7
Molecular Weight548.60 g/mol
Exact Mass548.23
IUPAC Name1-[2-[benzyl-[benzyl-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethyl]carbamoyl]amino]acetyl]-2,3-dihydropyrrole-5-carboxylic acid
SMILESO=C(O)C1=CCCN1C(=O)CN(Cc1ccccc1)C(=O)N(CC(=O)N1CCC[C@@H]1C(=O)O)Cc1ccccc1
InChIInChI=1S/C29H32N4O7/c34-25(32-15-7-13-23(32)27(36)37)19-30(17-21-9-3-1-4-10-21)29(40)31(18-22-11-5-2-6-12-22)20-26(35)33-16-8-14-24(33)28(38)39/h1-6,9-13,24H,7-8,14-20H2,(H,36,37)(H,38,39)/t24-/m1/s1
InChIKeyOSIWWPLWENVUNT-XMMPIXPASA-N
XLogP2.39
TPSA138.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[benzyl-[benzyl-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 22717230
1-[benzyl(ethyl)carbamoyl]piperidine-2-carboxylic acid
CID 61185364
1-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186053
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
(2S)-1-(4-benzylselanylbutanoyl)pyrrolidine-2-carboxylic acid
CID 22809670
1-(3-phenylmethoxypropanoyl)pyrrolidine-2-carboxylic acid
CID 122133029
1-[benzyl(methyl)carbamoyl]piperidine-2-carboxylic acid
CID 61186390
(2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54508077
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
(2S)-1-(3,4-diphenylbutanoyl)pyrrolidine-2-carboxylic acid
CID 119364861
1-[2-[N-(9-azabicyclo[3.3.1]nonan-3-yl)anilino]acetyl]pyrrolidine-2-carboxylic acid
CID 144657561
1-[2-(dimethylamino)acetyl]piperidine-2-carboxylic acid
CID 79018258

Frequently Asked Questions

What is the IUPAC name of 1-[2-[benzyl-[benzyl-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethyl]carbamoyl]amino]acetyl]-2,3-dihydropyrrole-5-carboxylic acid?
The IUPAC name of 1-[2-[benzyl-[benzyl-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethyl]carbamoyl]amino]acetyl]-2,3-dihydropyrrole-5-carboxylic acid (CID 70034617) is 1-[2-[benzyl-[benzyl-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethyl]carbamoyl]amino]acetyl]-2,3-dihydropyrrole-5-carboxylic acid.
What is the SMILES notation for 1-[2-[benzyl-[benzyl-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethyl]carbamoyl]amino]acetyl]-2,3-dihydropyrrole-5-carboxylic acid?
The canonical SMILES for 1-[2-[benzyl-[benzyl-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethyl]carbamoyl]amino]acetyl]-2,3-dihydropyrrole-5-carboxylic acid is O=C(O)C1=CCCN1C(=O)CN(Cc1ccccc1)C(=O)N(CC(=O)N1CCC[C@@H]1C(=O)O)Cc1ccccc1.
What is the InChIKey of 1-[2-[benzyl-[benzyl-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethyl]carbamoyl]amino]acetyl]-2,3-dihydropyrrole-5-carboxylic acid?
The InChIKey is OSIWWPLWENVUNT-XMMPIXPASA-N. The full InChI is InChI=1S/C29H32N4O7/c34-25(32-15-7-13-23(32)27(36)37)19-30(17-21-9-3-1-4-10-21)29(40)31(18-22-11-5-2-6-12-22)20-26(35)33-16-8-14-24(33)28(38)39/h1-6,9-13,24H,7-8,14-20H2,(H,36,37)(H,38,39)/t24-/m1/s1.
What are the key properties of 1-[2-[benzyl-[benzyl-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethyl]carbamoyl]amino]acetyl]-2,3-dihydropyrrole-5-carboxylic acid?
1-[2-[benzyl-[benzyl-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethyl]carbamoyl]amino]acetyl]-2,3-dihydropyrrole-5-carboxylic acid has a molecular weight of 548.60 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[benzyl-[benzyl-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethyl]carbamoyl]amino]acetyl]-2,3-dihydropyrrole-5-carboxylic acid is sourced from PubChem (CID 70034617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).