benzyl (3R,4R)-3-[4-[2-(hydroxymethyl)-6-phenylmethoxyphenyl]benzoyl]oxy-4-[(4-phenylmethoxybenzoyl)amino]pyrrolidine-1-carboxylate

C47H42N2O8 — CID 10963769

IUPACbenzyl (3R,4R)-3-[4-[2-(hydroxymethyl)-6-phenylmethoxyphenyl]benzoyl]oxy-4-[(4-phenylmethoxybenzoyl)amino]pyrrolidine-1-carboxylate
SMILESO=C(N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1OC(=O)c1ccc(-c2c(CO)cccc2OCc2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C47H42N2O8/c50-29-39-17-10-18-42(55-31-34-13-6-2-7-14-34)44(39)36-19-21-38(22-20-36)46(52)57-43-28-49(47(53)56-32-35-15-8-3-9-16-35)27-41(43)48-45(51)37-23-25-40(26-24-37)54-30-33-11-4-1-5-12-33/h1-26,41,43,50H,27-32H2,(H,48,51)/t41-,43-/m1/s1
InChIKeyXDAPIIBCUNQSPN-UNGPWUORSA-N
MW762.86 g/mol
LogP7.98
Rot. Bonds14

About benzyl (3R,4R)-3-[4-[2-(hydroxymethyl)-6-phenylmethoxyphenyl]benzoyl]oxy-4-[(4-phenylmethoxybenzoyl)amino]pyrrolidine-1-carboxylate

benzyl (3R,4R)-3-[4-[2-(hydroxymethyl)-6-phenylmethoxyphenyl]benzoyl]oxy-4-[(4-phenylmethoxybenzoyl)amino]pyrrolidine-1-carboxylate (PubChem CID 10963769) has the molecular formula C47H42N2O8 and a molecular weight of 762.86 g/mol. Its IUPAC name is benzyl (3R,4R)-3-[4-[2-(hydroxymethyl)-6-phenylmethoxyphenyl]benzoyl]oxy-4-[(4-phenylmethoxybenzoyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-3-[4-[2-(hydroxymethyl)-6-phenylmethoxyphenyl]benzoyl]oxy-4-[(4-phenylmethoxybenzoyl)amino]pyrrolidine-1-carboxylate
PubChem CID10963769
Molecular FormulaC47H42N2O8
Molecular Weight762.86 g/mol
Exact Mass762.29
IUPAC Namebenzyl (3R,4R)-3-[4-[2-(hydroxymethyl)-6-phenylmethoxyphenyl]benzoyl]oxy-4-[(4-phenylmethoxybenzoyl)amino]pyrrolidine-1-carboxylate
SMILESO=C(N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1OC(=O)c1ccc(-c2c(CO)cccc2OCc2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C47H42N2O8/c50-29-39-17-10-18-42(55-31-34-13-6-2-7-14-34)44(39)36-19-21-38(22-20-36)46(52)57-43-28-49(47(53)56-32-35-15-8-3-9-16-35)27-41(43)48-45(51)37-23-25-40(26-24-37)54-30-33-11-4-1-5-12-33/h1-26,41,43,50H,27-32H2,(H,48,51)/t41-,43-/m1/s1
InChIKeyXDAPIIBCUNQSPN-UNGPWUORSA-N
XLogP7.98
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.86
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-decoxy-6-hydroxy-4-[4-[(4-phenylmethoxybenzoyl)amino]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 67791955
[(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cycloheptyl] 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate
CID 67817659
[(3R,4R)-1-benzyl-3-[(4-phenylmethoxybenzoyl)amino]azepan-4-yl] 4-(2,6-dimethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate
CID 10876703
[(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cyclopentyl] 4-(2-cyano-6-phenylmethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate
CID 11094113
[3-(4-phenylmethoxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-phenylmethoxybenzoate
CID 76756661
(3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(5-fluoro-2-phenylmethoxybenzoyl)oxyazepane-1-carboxylic acid
CID 139780429
N-(4-hydroxy-1-methylsulfonylpyrrolidin-3-yl)-4-phenylmethoxybenzamide
CID 67840213
4-[[2-(hydroxymethyl)phenoxy]methyl]benzohydrazide
CID 63679637
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide
CID 10836395
tert-butyl (3S,4S)-3-[(4-phenylmethoxybenzoyl)amino]-4-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxyazepane-1-carboxylate
CID 10651520
(2-benzamido-2-oxoethyl) 4-phenylmethoxybenzoate
CID 7264153

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-3-[4-[2-(hydroxymethyl)-6-phenylmethoxyphenyl]benzoyl]oxy-4-[(4-phenylmethoxybenzoyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-3-[4-[2-(hydroxymethyl)-6-phenylmethoxyphenyl]benzoyl]oxy-4-[(4-phenylmethoxybenzoyl)amino]pyrrolidine-1-carboxylate (CID 10963769) is benzyl (3R,4R)-3-[4-[2-(hydroxymethyl)-6-phenylmethoxyphenyl]benzoyl]oxy-4-[(4-phenylmethoxybenzoyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-3-[4-[2-(hydroxymethyl)-6-phenylmethoxyphenyl]benzoyl]oxy-4-[(4-phenylmethoxybenzoyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-3-[4-[2-(hydroxymethyl)-6-phenylmethoxyphenyl]benzoyl]oxy-4-[(4-phenylmethoxybenzoyl)amino]pyrrolidine-1-carboxylate is O=C(N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1OC(=O)c1ccc(-c2c(CO)cccc2OCc2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of benzyl (3R,4R)-3-[4-[2-(hydroxymethyl)-6-phenylmethoxyphenyl]benzoyl]oxy-4-[(4-phenylmethoxybenzoyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is XDAPIIBCUNQSPN-UNGPWUORSA-N. The full InChI is InChI=1S/C47H42N2O8/c50-29-39-17-10-18-42(55-31-34-13-6-2-7-14-34)44(39)36-19-21-38(22-20-36)46(52)57-43-28-49(47(53)56-32-35-15-8-3-9-16-35)27-41(43)48-45(51)37-23-25-40(26-24-37)54-30-33-11-4-1-5-12-33/h1-26,41,43,50H,27-32H2,(H,48,51)/t41-,43-/m1/s1.
What are the key properties of benzyl (3R,4R)-3-[4-[2-(hydroxymethyl)-6-phenylmethoxyphenyl]benzoyl]oxy-4-[(4-phenylmethoxybenzoyl)amino]pyrrolidine-1-carboxylate?
benzyl (3R,4R)-3-[4-[2-(hydroxymethyl)-6-phenylmethoxyphenyl]benzoyl]oxy-4-[(4-phenylmethoxybenzoyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 762.86 g/mol, XLogP of 7.98, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-3-[4-[2-(hydroxymethyl)-6-phenylmethoxyphenyl]benzoyl]oxy-4-[(4-phenylmethoxybenzoyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10963769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).