3-benzyl-2-[[(2S)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid

C31H33N3O5 — CID 18654364

IUPAC3-benzyl-2-[[(2S)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(Cc2ccccc2)c1NC(=O)[C@@H]1CCCN1C(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1
InChIInChI=1S/C31H33N3O5/c35-29(33-28-23(13-7-14-25(28)31(37)38)17-21-9-3-1-4-10-21)27-15-8-16-34(27)30(36)26-18-24(19-32-26)39-20-22-11-5-2-6-12-22/h1-7,9-14,24,26-27,32H,8,15-20H2,(H,33,35)(H,37,38)/t24-,26-,27+/m1/s1
InChIKeyGMNUVAYICZAJSW-IEUSDUHPSA-N
MW527.62 g/mol
LogP3.85
Rot. Bonds9

About 3-benzyl-2-[[(2S)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid

3-benzyl-2-[[(2S)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 18654364) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is 3-benzyl-2-[[(2S)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-benzyl-2-[[(2S)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid
PubChem CID18654364
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Name3-benzyl-2-[[(2S)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(Cc2ccccc2)c1NC(=O)[C@@H]1CCCN1C(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1
InChIInChI=1S/C31H33N3O5/c35-29(33-28-23(13-7-14-25(28)31(37)38)17-21-9-3-1-4-10-21)27-15-8-16-34(27)30(36)26-18-24(19-32-26)39-20-22-11-5-2-6-12-22/h1-7,9-14,24,26-27,32H,8,15-20H2,(H,33,35)(H,37,38)/t24-,26-,27+/m1/s1
InChIKeyGMNUVAYICZAJSW-IEUSDUHPSA-N
XLogP3.85
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[[(2R)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate
CID 67852706
(2S)-N-(naphthalen-1-ylmethyl)-4-phenylmethoxypyrrolidine-2-carboxamide
CID 70341122
(2S,4R)-N,N-dimethyl-4-phenylmethoxypyrrolidine-2-carboxamide
CID 25179151
5-phenylmethoxypiperidine-2-carboxylic acid
CID 83646959
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46502069
(2S)-N-(2-benzylphenyl)-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxamide
CID 95786679
(2S,4S)-4-[(2-methylphenyl)methoxy]pyrrolidine-2-carboxylic acid
CID 168737449
benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117
2-phenyl-1-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone
CID 160707821
N-(2-hydroxyphenyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47923867
2-[[(2S)-1-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 101267436
(2S)-N-(2-hydroxyphenyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95216209

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[[(2S)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 3-benzyl-2-[[(2S)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid (CID 18654364) is 3-benzyl-2-[[(2S)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-benzyl-2-[[(2S)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-benzyl-2-[[(2S)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid is O=C(O)c1cccc(Cc2ccccc2)c1NC(=O)[C@@H]1CCCN1C(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1.
What is the InChIKey of 3-benzyl-2-[[(2S)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid?
The InChIKey is GMNUVAYICZAJSW-IEUSDUHPSA-N. The full InChI is InChI=1S/C31H33N3O5/c35-29(33-28-23(13-7-14-25(28)31(37)38)17-21-9-3-1-4-10-21)27-15-8-16-34(27)30(36)26-18-24(19-32-26)39-20-22-11-5-2-6-12-22/h1-7,9-14,24,26-27,32H,8,15-20H2,(H,33,35)(H,37,38)/t24-,26-,27+/m1/s1.
What are the key properties of 3-benzyl-2-[[(2S)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid?
3-benzyl-2-[[(2S)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 527.62 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[[(2S)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 18654364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).