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

C46H41N5O6 — CID 66833825

IUPACbenzyl 5-[[4-[3-phenyl-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]-2,3-dihydropyrrole-1-carboxylate
SMILESO=C(Nc1ccc(-c2[nH]c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3c2-c2ccccc2)cc1)C1=CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C46H41N5O6/c52-43(39-18-10-26-50(39)45(54)56-29-31-12-4-1-5-13-31)47-35-22-20-34(21-23-35)42-41(33-16-8-3-9-17-33)37-28-36(24-25-38(37)49-42)48-44(53)40-19-11-27-51(40)46(55)57-30-32-14-6-2-7-15-32/h1-9,12-18,20-25,28,40,49H,10-11,19,26-27,29-30H2,(H,47,52)(H,48,53)/t40-/m0/s1
InChIKeyZGYVFHPFEKBFBF-FAIXQHPJSA-N
MW759.86 g/mol
LogP9.11
Rot. Bonds10

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

benzyl 5-[[4-[3-phenyl-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]-2,3-dihydropyrrole-1-carboxylate (PubChem CID 66833825) has the molecular formula C46H41N5O6 and a molecular weight of 759.86 g/mol. Its IUPAC name is benzyl 5-[[4-[3-phenyl-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[[4-[3-phenyl-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]-2,3-dihydropyrrole-1-carboxylate
PubChem CID66833825
Molecular FormulaC46H41N5O6
Molecular Weight759.86 g/mol
Exact Mass759.31
IUPAC Namebenzyl 5-[[4-[3-phenyl-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]-2,3-dihydropyrrole-1-carboxylate
SMILESO=C(Nc1ccc(-c2[nH]c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3c2-c2ccccc2)cc1)C1=CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C46H41N5O6/c52-43(39-18-10-26-50(39)45(54)56-29-31-12-4-1-5-13-31)47-35-22-20-34(21-23-35)42-41(33-16-8-3-9-17-33)37-28-36(24-25-38(37)49-42)48-44(53)40-19-11-27-51(40)46(55)57-30-32-14-6-2-7-15-32/h1-9,12-18,20-25,28,40,49H,10-11,19,26-27,29-30H2,(H,47,52)(H,48,53)/t40-/m0/s1
InChIKeyZGYVFHPFEKBFBF-FAIXQHPJSA-N
XLogP9.11
TPSA133.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.86
LogP ≤ 59.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
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-[[3-(3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69025750
benzyl 2-[(4-ethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127517
benzyl 2-[(4-tert-butylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91182280
benzyl (2S)-2-[[3-(4-acetylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23581909
benzyl 2-[[3-amino-5-(1H-indol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69026310
benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582416

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[4-[3-phenyl-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of 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) is benzyl 5-[[4-[3-phenyl-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for benzyl 5-[[4-[3-phenyl-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for benzyl 5-[[4-[3-phenyl-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]-2,3-dihydropyrrole-1-carboxylate is O=C(Nc1ccc(-c2[nH]c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OCc4ccccc4)cc3c2-c2ccccc2)cc1)C1=CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-[[4-[3-phenyl-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is ZGYVFHPFEKBFBF-FAIXQHPJSA-N. The full InChI is InChI=1S/C46H41N5O6/c52-43(39-18-10-26-50(39)45(54)56-29-31-12-4-1-5-13-31)47-35-22-20-34(21-23-35)42-41(33-16-8-3-9-17-33)37-28-36(24-25-38(37)49-42)48-44(53)40-19-11-27-51(40)46(55)57-30-32-14-6-2-7-15-32/h1-9,12-18,20-25,28,40,49H,10-11,19,26-27,29-30H2,(H,47,52)(H,48,53)/t40-/m0/s1.
What are the key properties of benzyl 5-[[4-[3-phenyl-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]-2,3-dihydropyrrole-1-carboxylate?
benzyl 5-[[4-[3-phenyl-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 759.86 g/mol, XLogP of 9.11, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[4-[3-phenyl-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 66833825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).