benzyl 2-[[(2R)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate

C31H33N3O5 — CID 67852706

IUPACbenzyl 2-[[(2R)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate
SMILESO=C(OCc1ccccc1)c1ccccc1NC(=O)[C@H]1CCCN1C(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1
InChIInChI=1S/C31H33N3O5/c35-29(33-26-15-8-7-14-25(26)31(37)39-21-23-12-5-2-6-13-23)28-16-9-17-34(28)30(36)27-18-24(19-32-27)38-20-22-10-3-1-4-11-22/h1-8,10-15,24,27-28,32H,9,16-21H2,(H,33,35)/t24-,27-,28-/m1/s1
InChIKeyPUEVFCZXYNIZGY-RYRVMRHHSA-N
MW527.62 g/mol
LogP3.92
Rot. Bonds9

About benzyl 2-[[(2R)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate

benzyl 2-[[(2R)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 67852706) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is benzyl 2-[[(2R)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebenzyl 2-[[(2R)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate
PubChem CID67852706
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Namebenzyl 2-[[(2R)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate
SMILESO=C(OCc1ccccc1)c1ccccc1NC(=O)[C@H]1CCCN1C(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1
InChIInChI=1S/C31H33N3O5/c35-29(33-26-15-8-7-14-25(26)31(37)39-21-23-12-5-2-6-13-23)28-16-9-17-34(28)30(36)27-18-24(19-32-27)38-20-22-10-3-1-4-11-22/h1-8,10-15,24,27-28,32H,9,16-21H2,(H,33,35)/t24-,27-,28-/m1/s1
InChIKeyPUEVFCZXYNIZGY-RYRVMRHHSA-N
XLogP3.92
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl 2-[[(2R)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

3-benzyl-2-[[(2S)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid
CID 18654364
benzyl (2S)-2-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126004824
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46502069
N-(2-hydroxyphenyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47923867
benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117
(2S)-N-(2-hydroxyphenyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95216209
benzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 69025622
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
benzyl (2R)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 6958654
benzyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 10109941
benzyl 2-[(4-tert-butylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91182280
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 13118734

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2R)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of benzyl 2-[[(2R)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate (CID 67852706) is benzyl 2-[[(2R)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for benzyl 2-[[(2R)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for benzyl 2-[[(2R)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate is O=C(OCc1ccccc1)c1ccccc1NC(=O)[C@H]1CCCN1C(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1.
What is the InChIKey of benzyl 2-[[(2R)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is PUEVFCZXYNIZGY-RYRVMRHHSA-N. The full InChI is InChI=1S/C31H33N3O5/c35-29(33-26-15-8-7-14-25(26)31(37)39-21-23-12-5-2-6-13-23)28-16-9-17-34(28)30(36)27-18-24(19-32-27)38-20-22-10-3-1-4-11-22/h1-8,10-15,24,27-28,32H,9,16-21H2,(H,33,35)/t24-,27-,28-/m1/s1.
What are the key properties of benzyl 2-[[(2R)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate?
benzyl 2-[[(2R)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 527.62 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2R)-1-[(2R,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 67852706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).