N-cyclohexylcyclohexanamine;(E,3S,4S)-3-hydroxy-4-[[(2S)-3-[4-(3-methoxyphenyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid

C54H84N2O8 — CID 91316425

IUPACN-cyclohexylcyclohexanamine;(E,3S,4S)-3-hydroxy-4-[[(2S)-3-[4-(3-methoxyphenyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid
SMILESC1CCC(NC2CCCCC2)CC1.CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(-c2cccc(OC)c2)cc1)C(=O)OC(C)(C)C)[C@@](C)(O)CC(=O)O
InChIInChI=1S/C42H61NO8.C12H23N/c1-7-8-9-12-15-20-34(44)21-16-13-10-11-14-17-23-36(42(5,49)30-38(45)46)39(47)43-37(40(48)51-41(2,3)4)28-31-24-26-32(27-25-31)33-19-18-22-35(29-33)50-6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h17-19,22-27,29,36-37,49H,7-16,20-21,28,30H2,1-6H3,(H,43,47)(H,45,46);11-13H,1-10H2/b23-17+;/t36-,37+,42+;/m1./s1
InChIKeyXAXLHLMKSJNASY-HIBZLJOQSA-N
MW889.27 g/mol
LogP11.64
Rot. Bonds26

About N-cyclohexylcyclohexanamine;(E,3S,4S)-3-hydroxy-4-[[(2S)-3-[4-(3-methoxyphenyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid

N-cyclohexylcyclohexanamine;(E,3S,4S)-3-hydroxy-4-[[(2S)-3-[4-(3-methoxyphenyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid (PubChem CID 91316425) has the molecular formula C54H84N2O8 and a molecular weight of 889.27 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;(E,3S,4S)-3-hydroxy-4-[[(2S)-3-[4-(3-methoxyphenyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;(E,3S,4S)-3-hydroxy-4-[[(2S)-3-[4-(3-methoxyphenyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid
PubChem CID91316425
Molecular FormulaC54H84N2O8
Molecular Weight889.27 g/mol
Exact Mass888.62
IUPAC NameN-cyclohexylcyclohexanamine;(E,3S,4S)-3-hydroxy-4-[[(2S)-3-[4-(3-methoxyphenyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid
SMILESC1CCC(NC2CCCCC2)CC1.CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(-c2cccc(OC)c2)cc1)C(=O)OC(C)(C)C)[C@@](C)(O)CC(=O)O
InChIInChI=1S/C42H61NO8.C12H23N/c1-7-8-9-12-15-20-34(44)21-16-13-10-11-14-17-23-36(42(5,49)30-38(45)46)39(47)43-37(40(48)51-41(2,3)4)28-31-24-26-32(27-25-31)33-19-18-22-35(29-33)50-6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h17-19,22-27,29,36-37,49H,7-16,20-21,28,30H2,1-6H3,(H,43,47)(H,45,46);11-13H,1-10H2/b23-17+;/t36-,37+,42+;/m1./s1
InChIKeyXAXLHLMKSJNASY-HIBZLJOQSA-N
XLogP11.64
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.27
LogP ≤ 511.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-cyclohexylcyclohexanamine;(E,3S,4S)-3-hydroxy-4-[[(2S)-3-[4-(3-methoxyphenyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid with MolForge

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Related Compounds

tert-butyl (2S)-2-[[(E,2S)-2-[(2S)-2,4-dihydroxybutan-2-yl]-11-oxooctadec-3-enoyl]amino]-3-[4-(3-methoxyphenyl)phenyl]propanoate
CID 59850491
tert-butyl (E,3S,4S)-3-hydroxy-3-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-(4-phenoxyphenyl)propan-2-yl]carbamoyl]-13-oxoicos-5-enoate
CID 58696462
(E,3S,4S)-4-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]carbamoyl]-3-hydroxy-3-methyl-13-oxoicos-5-enoic acid
CID 58696495
trisodium;(2S)-2-[(E,2S)-1-[[(1S)-1-carboxylato-2-[4-(3-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioate
CID 71720359
2-[(E)-1-[[1-carboxy-2-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 20842644
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(4-methoxyphenoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6320813
(3S,4S)-4-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-13-oxoicos-5-enoic acid
CID 123273685
2-hydroxy-2-[(E)-1-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-1,11-dioxooctadec-3-en-2-yl]butanedioic acid
CID 10698909
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylphenoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6320815
tert-butyl (2S,3S)-2-(2-amino-2-oxoethyl)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoate
CID 123518275
(2S)-2-[(E,2R)-1-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 135707719
(2S)-2-[(E,2R)-1-[[(1S)-1-carboxy-2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 5278939

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;(E,3S,4S)-3-hydroxy-4-[[(2S)-3-[4-(3-methoxyphenyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;(E,3S,4S)-3-hydroxy-4-[[(2S)-3-[4-(3-methoxyphenyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid (CID 91316425) is N-cyclohexylcyclohexanamine;(E,3S,4S)-3-hydroxy-4-[[(2S)-3-[4-(3-methoxyphenyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;(E,3S,4S)-3-hydroxy-4-[[(2S)-3-[4-(3-methoxyphenyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;(E,3S,4S)-3-hydroxy-4-[[(2S)-3-[4-(3-methoxyphenyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid is C1CCC(NC2CCCCC2)CC1.CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(-c2cccc(OC)c2)cc1)C(=O)OC(C)(C)C)[C@@](C)(O)CC(=O)O.
What is the InChIKey of N-cyclohexylcyclohexanamine;(E,3S,4S)-3-hydroxy-4-[[(2S)-3-[4-(3-methoxyphenyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid?
The InChIKey is XAXLHLMKSJNASY-HIBZLJOQSA-N. The full InChI is InChI=1S/C42H61NO8.C12H23N/c1-7-8-9-12-15-20-34(44)21-16-13-10-11-14-17-23-36(42(5,49)30-38(45)46)39(47)43-37(40(48)51-41(2,3)4)28-31-24-26-32(27-25-31)33-19-18-22-35(29-33)50-6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h17-19,22-27,29,36-37,49H,7-16,20-21,28,30H2,1-6H3,(H,43,47)(H,45,46);11-13H,1-10H2/b23-17+;/t36-,37+,42+;/m1./s1.
What are the key properties of N-cyclohexylcyclohexanamine;(E,3S,4S)-3-hydroxy-4-[[(2S)-3-[4-(3-methoxyphenyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid?
N-cyclohexylcyclohexanamine;(E,3S,4S)-3-hydroxy-4-[[(2S)-3-[4-(3-methoxyphenyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid has a molecular weight of 889.27 g/mol, XLogP of 11.64, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;(E,3S,4S)-3-hydroxy-4-[[(2S)-3-[4-(3-methoxyphenyl)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-methyl-13-oxoicos-5-enoic acid is sourced from PubChem (CID 91316425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).