[5-[4-[[4-(hydroxymethyl)phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid

C36H45N3O6 — CID 90239599

IUPAC[5-[4-[[4-(hydroxymethyl)phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid
SMILESCC(C)(C)OC(=O)NC1CCC(N(C(=O)O)c2cc(CCCC(=O)NCc3ccc(CO)cc3)ccc2-c2ccccc2)CC1
InChIInChI=1S/C36H45N3O6/c1-36(2,3)45-34(42)38-29-17-19-30(20-18-29)39(35(43)44)32-22-25(16-21-31(32)28-9-5-4-6-10-28)8-7-11-33(41)37-23-26-12-14-27(24-40)15-13-26/h4-6,9-10,12-16,21-22,29-30,40H,7-8,11,17-20,23-24H2,1-3H3,(H,37,41)(H,38,42)(H,43,44)
InChIKeyIFFHGLOLWQXLKY-UHFFFAOYSA-N
MW615.77 g/mol
LogP6.81
Rot. Bonds11

About [5-[4-[[4-(hydroxymethyl)phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid

[5-[4-[[4-(hydroxymethyl)phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid (PubChem CID 90239599) has the molecular formula C36H45N3O6 and a molecular weight of 615.77 g/mol. Its IUPAC name is [5-[4-[[4-(hydroxymethyl)phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[5-[4-[[4-(hydroxymethyl)phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid
PubChem CID90239599
Molecular FormulaC36H45N3O6
Molecular Weight615.77 g/mol
Exact Mass615.33
IUPAC Name[5-[4-[[4-(hydroxymethyl)phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid
SMILESCC(C)(C)OC(=O)NC1CCC(N(C(=O)O)c2cc(CCCC(=O)NCc3ccc(CO)cc3)ccc2-c2ccccc2)CC1
InChIInChI=1S/C36H45N3O6/c1-36(2,3)45-34(42)38-29-17-19-30(20-18-29)39(35(43)44)32-22-25(16-21-31(32)28-9-5-4-6-10-28)8-7-11-33(41)37-23-26-12-14-27(24-40)15-13-26/h4-6,9-10,12-16,21-22,29-30,40H,7-8,11,17-20,23-24H2,1-3H3,(H,37,41)(H,38,42)(H,43,44)
InChIKeyIFFHGLOLWQXLKY-UHFFFAOYSA-N
XLogP6.81
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.77
LogP ≤ 56.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-(4-formylphenoxy)but-1-enyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid
CID 154226575
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid
CID 118513013
[5-[4-[2-chloro-4-(hydroxymethyl)-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid
CID 90239803
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-[4-[benzyl(1H-indene-2-carbonyl)amino]cyclohexyl]carbamate
CID 59201768
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033
tert-butyl N-[4-[2-[2-carbamoyloxy-4-(2-hydroxyethyl)phenyl]phenyl]cyclohexyl]carbamate
CID 90240197
tert-butyl N-[4-[3-(hydroxymethyl)phenyl]sulfanylcyclohexyl]carbamate
CID 170639535
tert-butyl N-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 55736834
tert-butyl N-[1-[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730646
methyl (3R)-3-(dibenzylamino)cyclopentane-1-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 159448743
benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate
CID 177028190

Frequently Asked Questions

What is the IUPAC name of [5-[4-[[4-(hydroxymethyl)phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid?
The IUPAC name of [5-[4-[[4-(hydroxymethyl)phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid (CID 90239599) is [5-[4-[[4-(hydroxymethyl)phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid.
What is the SMILES notation for [5-[4-[[4-(hydroxymethyl)phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid?
The canonical SMILES for [5-[4-[[4-(hydroxymethyl)phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid is CC(C)(C)OC(=O)NC1CCC(N(C(=O)O)c2cc(CCCC(=O)NCc3ccc(CO)cc3)ccc2-c2ccccc2)CC1.
What is the InChIKey of [5-[4-[[4-(hydroxymethyl)phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid?
The InChIKey is IFFHGLOLWQXLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O6/c1-36(2,3)45-34(42)38-29-17-19-30(20-18-29)39(35(43)44)32-22-25(16-21-31(32)28-9-5-4-6-10-28)8-7-11-33(41)37-23-26-12-14-27(24-40)15-13-26/h4-6,9-10,12-16,21-22,29-30,40H,7-8,11,17-20,23-24H2,1-3H3,(H,37,41)(H,38,42)(H,43,44).
What are the key properties of [5-[4-[[4-(hydroxymethyl)phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid?
[5-[4-[[4-(hydroxymethyl)phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid has a molecular weight of 615.77 g/mol, XLogP of 6.81, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[[4-(hydroxymethyl)phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid is sourced from PubChem (CID 90239599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).