1-N,1-N'-bis[(1S)-2-ethyl-2-hydroxy-1-naphthalen-1-ylbutyl]cyclohexane-1,1-dicarboxamide

C40H50N2O4 — CID 66807731

IUPAC1-N,1-N'-bis[(1S)-2-ethyl-2-hydroxy-1-naphthalen-1-ylbutyl]cyclohexane-1,1-dicarboxamide
SMILESCCC(O)(CC)[C@@H](NC(=O)C1(C(=O)N[C@@H](c2cccc3ccccc23)C(O)(CC)CC)CCCCC1)c1cccc2ccccc12
InChIInChI=1S/C40H50N2O4/c1-5-39(45,6-2)34(32-24-16-20-28-18-10-12-22-30(28)32)41-36(43)38(26-14-9-15-27-38)37(44)42-35(40(46,7-3)8-4)33-25-17-21-29-19-11-13-23-31(29)33/h10-13,16-25,34-35,45-46H,5-9,14-15,26-27H2,1-4H3,(H,41,43)(H,42,44)/t34-,35-/m0/s1
InChIKeyPJEYUHQYSJFGAC-PXLJZGITSA-N
MW622.85 g/mol
LogP8.06
Rot. Bonds12

About 1-N,1-N'-bis[(1S)-2-ethyl-2-hydroxy-1-naphthalen-1-ylbutyl]cyclohexane-1,1-dicarboxamide

1-N,1-N'-bis[(1S)-2-ethyl-2-hydroxy-1-naphthalen-1-ylbutyl]cyclohexane-1,1-dicarboxamide (PubChem CID 66807731) has the molecular formula C40H50N2O4 and a molecular weight of 622.85 g/mol. Its IUPAC name is 1-N,1-N'-bis[(1S)-2-ethyl-2-hydroxy-1-naphthalen-1-ylbutyl]cyclohexane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N,1-N'-bis[(1S)-2-ethyl-2-hydroxy-1-naphthalen-1-ylbutyl]cyclohexane-1,1-dicarboxamide
PubChem CID66807731
Molecular FormulaC40H50N2O4
Molecular Weight622.85 g/mol
Exact Mass622.38
IUPAC Name1-N,1-N'-bis[(1S)-2-ethyl-2-hydroxy-1-naphthalen-1-ylbutyl]cyclohexane-1,1-dicarboxamide
SMILESCCC(O)(CC)[C@@H](NC(=O)C1(C(=O)N[C@@H](c2cccc3ccccc23)C(O)(CC)CC)CCCCC1)c1cccc2ccccc12
InChIInChI=1S/C40H50N2O4/c1-5-39(45,6-2)34(32-24-16-20-28-18-10-12-22-30(28)32)41-36(43)38(26-14-9-15-27-38)37(44)42-35(40(46,7-3)8-4)33-25-17-21-29-19-11-13-23-31(29)33/h10-13,16-25,34-35,45-46H,5-9,14-15,26-27H2,1-4H3,(H,41,43)(H,42,44)/t34-,35-/m0/s1
InChIKeyPJEYUHQYSJFGAC-PXLJZGITSA-N
XLogP8.06
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.85
LogP ≤ 58.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-N,1-N'-bis[(1S)-2-ethyl-2-hydroxy-1-naphthalen-1-ylbutyl]cyclohexane-1,1-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N,1-N'-bis[(1S)-2-hydroxy-3-(4-methylphenyl)-2-[(4-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]cyclohexane-1,1-dicarboxamide
CID 87160823
1-N,1-N'-bis[(1S)-2-benzyl-2-hydroxy-1-naphthalen-1-yl-3-phenylpropyl]cyclobutane-1,1-dicarboxamide
CID 66807870
1-N,1-N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]cyclobutane-1,1-dicarboxamide
CID 87160894
1-N,1-N'-bis[(1S)-2-hydroxy-2,2-bis(3-methoxyphenyl)-1-naphthalen-1-ylethyl]cyclopentane-1,1-dicarboxamide
CID 87160916
1-N,1-N'-bis[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide
CID 66807911
1-N,1-N'-bis[(S)-(1-hydroxycyclopropyl)-naphthalen-1-ylmethyl]cyclopropane-1,1-dicarboxamide
CID 66807786
2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide
CID 87160809
N,N'-bis[(1S)-2-hydroxy-3-(2-methylphenyl)-2-[(2-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide
CID 66807729
N,N'-bis[(1S)-2-hexyl-2-hydroxy-1-naphthalen-1-yloctyl]propanediamide
CID 67534057
N,N'-bis[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]-2,2-dipropylpropanediamide
CID 66807872
N,N'-bis[(1S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide
CID 87160958
N,N'-bis(2-hydroxy-2-methyl-1-naphthalen-1-ylpropyl)-2,2-dimethylpropanediamide
CID 23140848

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N'-bis[(1S)-2-ethyl-2-hydroxy-1-naphthalen-1-ylbutyl]cyclohexane-1,1-dicarboxamide?
The IUPAC name of 1-N,1-N'-bis[(1S)-2-ethyl-2-hydroxy-1-naphthalen-1-ylbutyl]cyclohexane-1,1-dicarboxamide (CID 66807731) is 1-N,1-N'-bis[(1S)-2-ethyl-2-hydroxy-1-naphthalen-1-ylbutyl]cyclohexane-1,1-dicarboxamide.
What is the SMILES notation for 1-N,1-N'-bis[(1S)-2-ethyl-2-hydroxy-1-naphthalen-1-ylbutyl]cyclohexane-1,1-dicarboxamide?
The canonical SMILES for 1-N,1-N'-bis[(1S)-2-ethyl-2-hydroxy-1-naphthalen-1-ylbutyl]cyclohexane-1,1-dicarboxamide is CCC(O)(CC)[C@@H](NC(=O)C1(C(=O)N[C@@H](c2cccc3ccccc23)C(O)(CC)CC)CCCCC1)c1cccc2ccccc12.
What is the InChIKey of 1-N,1-N'-bis[(1S)-2-ethyl-2-hydroxy-1-naphthalen-1-ylbutyl]cyclohexane-1,1-dicarboxamide?
The InChIKey is PJEYUHQYSJFGAC-PXLJZGITSA-N. The full InChI is InChI=1S/C40H50N2O4/c1-5-39(45,6-2)34(32-24-16-20-28-18-10-12-22-30(28)32)41-36(43)38(26-14-9-15-27-38)37(44)42-35(40(46,7-3)8-4)33-25-17-21-29-19-11-13-23-31(29)33/h10-13,16-25,34-35,45-46H,5-9,14-15,26-27H2,1-4H3,(H,41,43)(H,42,44)/t34-,35-/m0/s1.
What are the key properties of 1-N,1-N'-bis[(1S)-2-ethyl-2-hydroxy-1-naphthalen-1-ylbutyl]cyclohexane-1,1-dicarboxamide?
1-N,1-N'-bis[(1S)-2-ethyl-2-hydroxy-1-naphthalen-1-ylbutyl]cyclohexane-1,1-dicarboxamide has a molecular weight of 622.85 g/mol, XLogP of 8.06, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N'-bis[(1S)-2-ethyl-2-hydroxy-1-naphthalen-1-ylbutyl]cyclohexane-1,1-dicarboxamide is sourced from PubChem (CID 66807731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).