[(3R,4R)-1-benzyl-3-[(4-phenylmethoxybenzoyl)amino]azepan-4-yl] 4-(2,6-dimethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate

C57H54N2O9 — CID 10876703

IUPAC[(3R,4R)-1-benzyl-3-[(4-phenylmethoxybenzoyl)amino]azepan-4-yl] 4-(2,6-dimethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate
SMILESCOc1cccc(OC)c1C(=O)c1c(OCc2ccccc2)cc(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C[C@H]2NC(=O)c2ccc(OCc3ccccc3)cc2)cc1OCc1ccccc1
InChIInChI=1S/C57H54N2O9/c1-63-49-25-15-26-50(64-2)53(49)55(60)54-51(66-38-42-21-11-5-12-22-42)33-45(34-52(54)67-39-43-23-13-6-14-24-43)57(62)68-48-27-16-32-59(35-40-17-7-3-8-18-40)36-47(48)58-56(61)44-28-30-46(31-29-44)65-37-41-19-9-4-10-20-41/h3-15,17-26,28-31,33-34,47-48H,16,27,32,35-39H2,1-2H3,(H,58,61)/t47-,48-/m1/s1
InChIKeySCATUCPXNVVWBL-URZIEALYSA-N
MW911.06 g/mol
LogP10.29
Rot. Bonds19

About [(3R,4R)-1-benzyl-3-[(4-phenylmethoxybenzoyl)amino]azepan-4-yl] 4-(2,6-dimethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate

[(3R,4R)-1-benzyl-3-[(4-phenylmethoxybenzoyl)amino]azepan-4-yl] 4-(2,6-dimethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate (PubChem CID 10876703) has the molecular formula C57H54N2O9 and a molecular weight of 911.06 g/mol. Its IUPAC name is [(3R,4R)-1-benzyl-3-[(4-phenylmethoxybenzoyl)amino]azepan-4-yl] 4-(2,6-dimethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate.

Molecular Properties

Compound Name[(3R,4R)-1-benzyl-3-[(4-phenylmethoxybenzoyl)amino]azepan-4-yl] 4-(2,6-dimethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate
PubChem CID10876703
Molecular FormulaC57H54N2O9
Molecular Weight911.06 g/mol
Exact Mass910.38
IUPAC Name[(3R,4R)-1-benzyl-3-[(4-phenylmethoxybenzoyl)amino]azepan-4-yl] 4-(2,6-dimethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate
SMILESCOc1cccc(OC)c1C(=O)c1c(OCc2ccccc2)cc(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C[C@H]2NC(=O)c2ccc(OCc3ccccc3)cc2)cc1OCc1ccccc1
InChIInChI=1S/C57H54N2O9/c1-63-49-25-15-26-50(64-2)53(49)55(60)54-51(66-38-42-21-11-5-12-22-42)33-45(34-52(54)67-39-43-23-13-6-14-24-43)57(62)68-48-27-16-32-59(35-40-17-7-3-8-18-40)36-47(48)58-56(61)44-28-30-46(31-29-44)65-37-41-19-9-4-10-20-41/h3-15,17-26,28-31,33-34,47-48H,16,27,32,35-39H2,1-2H3,(H,58,61)/t47-,48-/m1/s1
InChIKeySCATUCPXNVVWBL-URZIEALYSA-N
XLogP10.29
TPSA121.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.06
LogP ≤ 510.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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
N-[(3R,4R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]-4-phenylmethoxybenzamide
CID 26741961
N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide
CID 10836395
[(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cycloheptyl] 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate
CID 67817659
N-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide
CID 74418879
2-[2-decoxy-6-hydroxy-4-[4-[(4-phenylmethoxybenzoyl)amino]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 67791955
N-(1-benzylpiperidin-4-yl)-4-phenylmethoxybenzamide
CID 17176526
4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid
CID 26742263
4-(2-amino-2-oxoethoxy)-N-[4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]benzamide
CID 74505286
4-hydroxy-N-[4-hydroxy-1-[(4-methoxyphenyl)methyl]azepan-3-yl]benzamide
CID 74505449
[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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-benzyl-3-[(4-phenylmethoxybenzoyl)amino]azepan-4-yl] 4-(2,6-dimethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate?
The IUPAC name of [(3R,4R)-1-benzyl-3-[(4-phenylmethoxybenzoyl)amino]azepan-4-yl] 4-(2,6-dimethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate (CID 10876703) is [(3R,4R)-1-benzyl-3-[(4-phenylmethoxybenzoyl)amino]azepan-4-yl] 4-(2,6-dimethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate.
What is the SMILES notation for [(3R,4R)-1-benzyl-3-[(4-phenylmethoxybenzoyl)amino]azepan-4-yl] 4-(2,6-dimethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate?
The canonical SMILES for [(3R,4R)-1-benzyl-3-[(4-phenylmethoxybenzoyl)amino]azepan-4-yl] 4-(2,6-dimethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate is COc1cccc(OC)c1C(=O)c1c(OCc2ccccc2)cc(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C[C@H]2NC(=O)c2ccc(OCc3ccccc3)cc2)cc1OCc1ccccc1.
What is the InChIKey of [(3R,4R)-1-benzyl-3-[(4-phenylmethoxybenzoyl)amino]azepan-4-yl] 4-(2,6-dimethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate?
The InChIKey is SCATUCPXNVVWBL-URZIEALYSA-N. The full InChI is InChI=1S/C57H54N2O9/c1-63-49-25-15-26-50(64-2)53(49)55(60)54-51(66-38-42-21-11-5-12-22-42)33-45(34-52(54)67-39-43-23-13-6-14-24-43)57(62)68-48-27-16-32-59(35-40-17-7-3-8-18-40)36-47(48)58-56(61)44-28-30-46(31-29-44)65-37-41-19-9-4-10-20-41/h3-15,17-26,28-31,33-34,47-48H,16,27,32,35-39H2,1-2H3,(H,58,61)/t47-,48-/m1/s1.
What are the key properties of [(3R,4R)-1-benzyl-3-[(4-phenylmethoxybenzoyl)amino]azepan-4-yl] 4-(2,6-dimethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate?
[(3R,4R)-1-benzyl-3-[(4-phenylmethoxybenzoyl)amino]azepan-4-yl] 4-(2,6-dimethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate has a molecular weight of 911.06 g/mol, XLogP of 10.29, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-benzyl-3-[(4-phenylmethoxybenzoyl)amino]azepan-4-yl] 4-(2,6-dimethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate is sourced from PubChem (CID 10876703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).