[(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cyclopentyl] 4-(2-cyano-6-phenylmethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate

C55H46N2O8 — CID 11094113

IUPAC[(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cyclopentyl] 4-(2-cyano-6-phenylmethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate
SMILESN#Cc1cccc(OCc2ccccc2)c1C(=O)c1c(OCc2ccccc2)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(OCc3ccccc3)cc2)cc1OCc1ccccc1
InChIInChI=1S/C55H46N2O8/c56-33-43-23-13-26-48(62-35-39-17-7-2-8-18-39)51(43)53(58)52-49(63-36-40-19-9-3-10-20-40)31-44(32-50(52)64-37-41-21-11-4-12-22-41)55(60)65-47-25-14-24-46(47)57-54(59)42-27-29-45(30-28-42)61-34-38-15-5-1-6-16-38/h1-13,15-23,26-32,46-47H,14,24-25,34-37H2,(H,57,59)/t46-,47-/m1/s1
InChIKeyZBHIZRAUAKBVAU-NZCKGYRVSA-N
MW862.98 g/mol
LogP10.61
Rot. Bonds18

About [(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cyclopentyl] 4-(2-cyano-6-phenylmethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate

[(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cyclopentyl] 4-(2-cyano-6-phenylmethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate (PubChem CID 11094113) has the molecular formula C55H46N2O8 and a molecular weight of 862.98 g/mol. Its IUPAC name is [(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cyclopentyl] 4-(2-cyano-6-phenylmethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate.

Molecular Properties

Compound Name[(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cyclopentyl] 4-(2-cyano-6-phenylmethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate
PubChem CID11094113
Molecular FormulaC55H46N2O8
Molecular Weight862.98 g/mol
Exact Mass862.33
IUPAC Name[(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cyclopentyl] 4-(2-cyano-6-phenylmethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate
SMILESN#Cc1cccc(OCc2ccccc2)c1C(=O)c1c(OCc2ccccc2)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(OCc3ccccc3)cc2)cc1OCc1ccccc1
InChIInChI=1S/C55H46N2O8/c56-33-43-23-13-26-48(62-35-39-17-7-2-8-18-39)51(43)53(58)52-49(63-36-40-19-9-3-10-20-40)31-44(32-50(52)64-37-41-21-11-4-12-22-41)55(60)65-47-25-14-24-46(47)57-54(59)42-27-29-45(30-28-42)61-34-38-15-5-1-6-16-38/h1-13,15-23,26-32,46-47H,14,24-25,34-37H2,(H,57,59)/t46-,47-/m1/s1
InChIKeyZBHIZRAUAKBVAU-NZCKGYRVSA-N
XLogP10.61
TPSA133.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.98
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(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
2-[2-decoxy-6-hydroxy-4-[4-[(4-phenylmethoxybenzoyl)amino]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 67791955
benzyl (3R,4R)-3-[4-[2-(hydroxymethyl)-6-phenylmethoxyphenyl]benzoyl]oxy-4-[(4-phenylmethoxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 10963769
4-[(2-cyanophenyl)methoxy]-N-cyclopentylbenzamide
CID 39717917
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate
CID 5328013
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(methanesulfonamido)benzoyl]benzoate
CID 5327995
(3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(5-fluoro-2-phenylmethoxybenzoyl)oxyazepane-1-carboxylic acid
CID 139780429
[2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
CID 76808693
N-cyclohexyl-4-(phenoxymethyl)benzamide
CID 40606245
[(3R,4R)-3-[(4-phosphanyloxybenzoyl)amino]azepan-4-yl] 4-(2,6-dihydroxybenzoyl)-3,5-dihydroxybenzoate
CID 59082227
N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide
CID 10836395

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cyclopentyl] 4-(2-cyano-6-phenylmethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate?
The IUPAC name of [(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cyclopentyl] 4-(2-cyano-6-phenylmethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate (CID 11094113) is [(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cyclopentyl] 4-(2-cyano-6-phenylmethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate.
What is the SMILES notation for [(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cyclopentyl] 4-(2-cyano-6-phenylmethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate?
The canonical SMILES for [(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cyclopentyl] 4-(2-cyano-6-phenylmethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate is N#Cc1cccc(OCc2ccccc2)c1C(=O)c1c(OCc2ccccc2)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(OCc3ccccc3)cc2)cc1OCc1ccccc1.
What is the InChIKey of [(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cyclopentyl] 4-(2-cyano-6-phenylmethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate?
The InChIKey is ZBHIZRAUAKBVAU-NZCKGYRVSA-N. The full InChI is InChI=1S/C55H46N2O8/c56-33-43-23-13-26-48(62-35-39-17-7-2-8-18-39)51(43)53(58)52-49(63-36-40-19-9-3-10-20-40)31-44(32-50(52)64-37-41-21-11-4-12-22-41)55(60)65-47-25-14-24-46(47)57-54(59)42-27-29-45(30-28-42)61-34-38-15-5-1-6-16-38/h1-13,15-23,26-32,46-47H,14,24-25,34-37H2,(H,57,59)/t46-,47-/m1/s1.
What are the key properties of [(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cyclopentyl] 4-(2-cyano-6-phenylmethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate?
[(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cyclopentyl] 4-(2-cyano-6-phenylmethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate has a molecular weight of 862.98 g/mol, XLogP of 10.61, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cyclopentyl] 4-(2-cyano-6-phenylmethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate is sourced from PubChem (CID 11094113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).