benzyl (2S)-2-[2-[3-phenyl-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carboxylate

C47H44N4O6 — CID 153106684

IUPACbenzyl (2S)-2-[2-[3-phenyl-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carboxylate
SMILESO=C(Cc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3)c(-c3ccccc3)c2c1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C47H44N4O6/c52-42(40-18-10-26-50(40)46(54)56-30-32-12-4-1-5-13-32)29-34-20-25-39-38(28-34)43(35-16-8-3-9-17-35)44(49-39)36-21-23-37(24-22-36)48-45(53)41-19-11-27-51(41)47(55)57-31-33-14-6-2-7-15-33/h1-9,12-17,20-25,28,40-41,49H,10-11,18-19,26-27,29-31H2,(H,48,53)/t40-,41-/m0/s1
InChIKeyVSCXHMNHSLHTEJ-YATWDLPUSA-N
MW760.89 g/mol
LogP9.15
Rot. Bonds11

About benzyl (2S)-2-[2-[3-phenyl-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[2-[3-phenyl-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carboxylate (PubChem CID 153106684) has the molecular formula C47H44N4O6 and a molecular weight of 760.89 g/mol. Its IUPAC name is benzyl (2S)-2-[2-[3-phenyl-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[2-[3-phenyl-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carboxylate
PubChem CID153106684
Molecular FormulaC47H44N4O6
Molecular Weight760.89 g/mol
Exact Mass760.33
IUPAC Namebenzyl (2S)-2-[2-[3-phenyl-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carboxylate
SMILESO=C(Cc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3)c(-c3ccccc3)c2c1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C47H44N4O6/c52-42(40-18-10-26-50(40)46(54)56-30-32-12-4-1-5-13-32)29-34-20-25-39-38(28-34)43(35-16-8-3-9-17-35)44(49-39)36-21-23-37(24-22-36)48-45(53)41-19-11-27-51(41)47(55)57-31-33-14-6-2-7-15-33/h1-9,12-17,20-25,28,40-41,49H,10-11,18-19,26-27,29-31H2,(H,48,53)/t40-,41-/m0/s1
InChIKeyVSCXHMNHSLHTEJ-YATWDLPUSA-N
XLogP9.15
TPSA121.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.89
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (2S)-2-[2-[3-phenyl-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

benzyl 5-[[4-[3-phenyl-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]-2,3-dihydropyrrole-1-carboxylate
CID 66833825
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46502069
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58533215
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
(2S)-N-[4-[6-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]naphthalen-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 58315973
benzyl 2-[[3-amino-5-(1H-indol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69026310
methyl (3S)-3-[(2S)-2-[2-[3-fluoro-2-[4-[[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 148585204
benzyl 2-[(4-ethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127517
benzyl (2S)-2-[[3-(1,3-benzodioxol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582878

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[2-[3-phenyl-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[2-[3-phenyl-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carboxylate (CID 153106684) is benzyl (2S)-2-[2-[3-phenyl-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[2-[3-phenyl-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[2-[3-phenyl-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carboxylate is O=C(Cc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3)c(-c3ccccc3)c2c1)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[2-[3-phenyl-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carboxylate?
The InChIKey is VSCXHMNHSLHTEJ-YATWDLPUSA-N. The full InChI is InChI=1S/C47H44N4O6/c52-42(40-18-10-26-50(40)46(54)56-30-32-12-4-1-5-13-32)29-34-20-25-39-38(28-34)43(35-16-8-3-9-17-35)44(49-39)36-21-23-37(24-22-36)48-45(53)41-19-11-27-51(41)47(55)57-31-33-14-6-2-7-15-33/h1-9,12-17,20-25,28,40-41,49H,10-11,18-19,26-27,29-31H2,(H,48,53)/t40-,41-/m0/s1.
What are the key properties of benzyl (2S)-2-[2-[3-phenyl-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[2-[3-phenyl-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carboxylate has a molecular weight of 760.89 g/mol, XLogP of 9.15, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[2-[3-phenyl-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 153106684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).