[(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cycloheptyl] 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate

C57H51NO9 — CID 67817659

IUPAC[(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cycloheptyl] 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate
SMILESO=C(N[C@@H]1CCCCC[C@H]1OC(=O)c1cc(OCc2ccccc2)c(C(=O)c2ccccc2C(=O)OCc2ccccc2)c(OCc2ccccc2)c1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C57H51NO9/c59-54(47-26-16-17-27-48(47)57(62)66-39-43-24-12-4-13-25-43)53-51(64-37-41-20-8-2-9-21-41)34-45(35-52(53)65-38-42-22-10-3-11-23-42)56(61)67-50-29-15-5-14-28-49(50)58-55(60)44-30-32-46(33-31-44)63-36-40-18-6-1-7-19-40/h1-4,6-13,16-27,30-35,49-50H,5,14-15,28-29,36-39H2,(H,58,60)/t49-,50-/m1/s1
InChIKeySZLCTLCMQVSEGL-CDKYPKJRSA-N
MW894.03 g/mol
LogP11.30
Rot. Bonds18

About [(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cycloheptyl] 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate

[(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cycloheptyl] 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate (PubChem CID 67817659) has the molecular formula C57H51NO9 and a molecular weight of 894.03 g/mol. Its IUPAC name is [(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cycloheptyl] 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate.

Molecular Properties

Compound Name[(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cycloheptyl] 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate
PubChem CID67817659
Molecular FormulaC57H51NO9
Molecular Weight894.03 g/mol
Exact Mass893.36
IUPAC Name[(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cycloheptyl] 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate
SMILESO=C(N[C@@H]1CCCCC[C@H]1OC(=O)c1cc(OCc2ccccc2)c(C(=O)c2ccccc2C(=O)OCc2ccccc2)c(OCc2ccccc2)c1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C57H51NO9/c59-54(47-26-16-17-27-48(47)57(62)66-39-43-24-12-4-13-25-43)53-51(64-37-41-20-8-2-9-21-41)34-45(35-52(53)65-38-42-22-10-3-11-23-42)56(61)67-50-29-15-5-14-28-49(50)58-55(60)44-30-32-46(33-31-44)63-36-40-18-6-1-7-19-40/h1-4,6-13,16-27,30-35,49-50H,5,14-15,28-29,36-39H2,(H,58,60)/t49-,50-/m1/s1
InChIKeySZLCTLCMQVSEGL-CDKYPKJRSA-N
XLogP11.30
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.03
LogP ≤ 511.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cyclopentyl] 4-(2-cyano-6-phenylmethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate
CID 11094113
[(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
tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate
CID 11006693
N-cyclohexyl-4-(phenoxymethyl)benzamide
CID 40606245
benzyl (3R,4R)-3-[4-[2-(hydroxymethyl)-6-phenylmethoxyphenyl]benzoyl]oxy-4-[(4-phenylmethoxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 10963769
[2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
CID 76808693
(3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(5-fluoro-2-phenylmethoxybenzoyl)oxyazepane-1-carboxylic acid
CID 139780429
4-amino-N-cyclopentyl-2-phenylmethoxybenzamide
CID 146035949
2-[4-[[4-(cyclohexylcarbamoyl)phenoxy]methyl]phenyl]acetic acid
CID 22687432
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate
CID 5328013
[2-[(2-methoxy-4-phenylbenzoyl)amino]-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxy-6-phenylmethoxycarbonylbenzoyl)benzoate
CID 23366106

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cycloheptyl] 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate?
The IUPAC name of [(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cycloheptyl] 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate (CID 67817659) is [(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cycloheptyl] 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate.
What is the SMILES notation for [(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cycloheptyl] 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate?
The canonical SMILES for [(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cycloheptyl] 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate is O=C(N[C@@H]1CCCCC[C@H]1OC(=O)c1cc(OCc2ccccc2)c(C(=O)c2ccccc2C(=O)OCc2ccccc2)c(OCc2ccccc2)c1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cycloheptyl] 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate?
The InChIKey is SZLCTLCMQVSEGL-CDKYPKJRSA-N. The full InChI is InChI=1S/C57H51NO9/c59-54(47-26-16-17-27-48(47)57(62)66-39-43-24-12-4-13-25-43)53-51(64-37-41-20-8-2-9-21-41)34-45(35-52(53)65-38-42-22-10-3-11-23-42)56(61)67-50-29-15-5-14-28-49(50)58-55(60)44-30-32-46(33-31-44)63-36-40-18-6-1-7-19-40/h1-4,6-13,16-27,30-35,49-50H,5,14-15,28-29,36-39H2,(H,58,60)/t49-,50-/m1/s1.
What are the key properties of [(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cycloheptyl] 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate?
[(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cycloheptyl] 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate has a molecular weight of 894.03 g/mol, XLogP of 11.30, 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]cycloheptyl] 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate is sourced from PubChem (CID 67817659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).