[5-[4-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid

C38H50ClN3O5 — CID 90239803

IUPAC[5-[4-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid
SMILESCCCCCCN(C)C1CCC(N(C(=O)O)c2cc(CCCC(=O)Nc3cc(OC)c(CO)cc3Cl)ccc2-c2ccccc2)CC1
InChIInChI=1S/C38H50ClN3O5/c1-4-5-6-10-22-41(2)30-17-19-31(20-18-30)42(38(45)46)35-23-27(16-21-32(35)28-13-8-7-9-14-28)12-11-15-37(44)40-34-25-36(47-3)29(26-43)24-33(34)39/h7-9,13-14,16,21,23-25,30-31,43H,4-6,10-12,15,17-20,22,26H2,1-3H3,(H,40,44)(H,45,46)
InChIKeyGIKFYVANGLEJRV-UHFFFAOYSA-N
MW664.29 g/mol
LogP8.78
Rot. Bonds16

About [5-[4-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid

[5-[4-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid (PubChem CID 90239803) has the molecular formula C38H50ClN3O5 and a molecular weight of 664.29 g/mol. Its IUPAC name is [5-[4-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[5-[4-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid
PubChem CID90239803
Molecular FormulaC38H50ClN3O5
Molecular Weight664.29 g/mol
Exact Mass663.34
IUPAC Name[5-[4-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid
SMILESCCCCCCN(C)C1CCC(N(C(=O)O)c2cc(CCCC(=O)Nc3cc(OC)c(CO)cc3Cl)ccc2-c2ccccc2)CC1
InChIInChI=1S/C38H50ClN3O5/c1-4-5-6-10-22-41(2)30-17-19-31(20-18-30)42(38(45)46)35-23-27(16-21-32(35)28-13-8-7-9-14-28)12-11-15-37(44)40-34-25-36(47-3)29(26-43)24-33(34)39/h7-9,13-14,16,21,23-25,30-31,43H,4-6,10-12,15,17-20,22,26H2,1-3H3,(H,40,44)(H,45,46)
InChIKeyGIKFYVANGLEJRV-UHFFFAOYSA-N
XLogP8.78
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.29
LogP ≤ 58.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid
CID 90239898
(4-aminocyclohexyl)-[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 90240220
[5-[4-[2-chloro-5-ethoxy-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 66597476
4-[3-[[4-[hexyl(methyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoic acid
CID 90240286
[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 66596925
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66597156
[5-[4-[[4-(hydroxymethyl)phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid
CID 90239599
[5-[4-[4-(hydroxymethyl)-2-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 66597113
3-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylphenyl]propyl N-[2-chloro-4-(hydroxymethyl)-5-methoxyphenyl]carbamate
CID 131744510
[(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 87066277
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66597362
ethyl 4-[3-[[4-[methyl(3-phenylpropyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoate
CID 90240889

Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid?
The IUPAC name of [5-[4-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid (CID 90239803) is [5-[4-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [5-[4-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid?
The canonical SMILES for [5-[4-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid is CCCCCCN(C)C1CCC(N(C(=O)O)c2cc(CCCC(=O)Nc3cc(OC)c(CO)cc3Cl)ccc2-c2ccccc2)CC1.
What is the InChIKey of [5-[4-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid?
The InChIKey is GIKFYVANGLEJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50ClN3O5/c1-4-5-6-10-22-41(2)30-17-19-31(20-18-30)42(38(45)46)35-23-27(16-21-32(35)28-13-8-7-9-14-28)12-11-15-37(44)40-34-25-36(47-3)29(26-43)24-33(34)39/h7-9,13-14,16,21,23-25,30-31,43H,4-6,10-12,15,17-20,22,26H2,1-3H3,(H,40,44)(H,45,46).
What are the key properties of [5-[4-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid?
[5-[4-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid has a molecular weight of 664.29 g/mol, XLogP of 8.78, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 90239803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).