1-N,1-N'-bis[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide

C41H48N2O4 — CID 66807911

IUPAC1-N,1-N'-bis[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide
SMILESO=C(N[C@@H](c1cccc2ccccc12)C1(O)CCCCC1)C1(C(=O)N[C@@H](c2cccc3ccccc23)C2(O)CCCCC2)CCCC1
InChIInChI=1S/C41H48N2O4/c44-37(42-35(40(46)25-7-1-8-26-40)33-21-13-17-29-15-3-5-19-31(29)33)39(23-11-12-24-39)38(45)43-36(41(47)27-9-2-10-28-41)34-22-14-18-30-16-4-6-20-32(30)34/h3-6,13-22,35-36,46-47H,1-2,7-12,23-28H2,(H,42,44)(H,43,45)/t35-,36-/m0/s1
InChIKeyWLQKGLHCPLXFFE-ZPGRZCPFSA-N
MW632.85 g/mol
LogP7.96
Rot. Bonds8

About 1-N,1-N'-bis[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide

1-N,1-N'-bis[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide (PubChem CID 66807911) has the molecular formula C41H48N2O4 and a molecular weight of 632.85 g/mol. Its IUPAC name is 1-N,1-N'-bis[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N,1-N'-bis[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide
PubChem CID66807911
Molecular FormulaC41H48N2O4
Molecular Weight632.85 g/mol
Exact Mass632.36
IUPAC Name1-N,1-N'-bis[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide
SMILESO=C(N[C@@H](c1cccc2ccccc12)C1(O)CCCCC1)C1(C(=O)N[C@@H](c2cccc3ccccc23)C2(O)CCCCC2)CCCC1
InChIInChI=1S/C41H48N2O4/c44-37(42-35(40(46)25-7-1-8-26-40)33-21-13-17-29-15-3-5-19-31(29)33)39(23-11-12-24-39)38(45)43-36(41(47)27-9-2-10-28-41)34-22-14-18-30-16-4-6-20-32(30)34/h3-6,13-22,35-36,46-47H,1-2,7-12,23-28H2,(H,42,44)(H,43,45)/t35-,36-/m0/s1
InChIKeyWLQKGLHCPLXFFE-ZPGRZCPFSA-N
XLogP7.96
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 57.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N'-bis[(S)-(1-hydroxycyclopropyl)-naphthalen-1-ylmethyl]cyclopropane-1,1-dicarboxamide
CID 66807786
N,N'-bis[(S)-(1-hydroxycyclobutyl)-naphthalen-1-ylmethyl]propanediamide
CID 66807728
N,N'-bis[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]-2,2-dipropylpropanediamide
CID 66807872
N'-[(R)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]-2,2-dimethylpropanediamide
CID 141117170
1-N,1-N'-bis[(1S)-2-ethyl-2-hydroxy-1-naphthalen-1-ylbutyl]cyclohexane-1,1-dicarboxamide
CID 66807731
N,N'-bis[(S)-(1-hydroxycyclopropyl)-naphthalen-1-ylmethyl]-2,2-dimethylpropanediamide
CID 66807723
N,N'-bis[(1-hydroxycyclopropyl)-naphthalen-1-ylmethyl]-2,2-dimethylpropanediamide
CID 66807724
1-[hydroxy(naphthalen-1-yl)methyl]cycloheptan-1-ol
CID 103451980
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-[(R)-amino(naphthalen-1-yl)methyl]cycloheptan-1-ol
CID 66807782
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[(R)-(1-hydroxycyclobutyl)-phenylmethyl]cyclopropane-1,1-dicarboxamide
CID 66923872

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N'-bis[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide?
The IUPAC name of 1-N,1-N'-bis[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide (CID 66807911) is 1-N,1-N'-bis[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide.
What is the SMILES notation for 1-N,1-N'-bis[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide?
The canonical SMILES for 1-N,1-N'-bis[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide is O=C(N[C@@H](c1cccc2ccccc12)C1(O)CCCCC1)C1(C(=O)N[C@@H](c2cccc3ccccc23)C2(O)CCCCC2)CCCC1.
What is the InChIKey of 1-N,1-N'-bis[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide?
The InChIKey is WLQKGLHCPLXFFE-ZPGRZCPFSA-N. The full InChI is InChI=1S/C41H48N2O4/c44-37(42-35(40(46)25-7-1-8-26-40)33-21-13-17-29-15-3-5-19-31(29)33)39(23-11-12-24-39)38(45)43-36(41(47)27-9-2-10-28-41)34-22-14-18-30-16-4-6-20-32(30)34/h3-6,13-22,35-36,46-47H,1-2,7-12,23-28H2,(H,42,44)(H,43,45)/t35-,36-/m0/s1.
What are the key properties of 1-N,1-N'-bis[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide?
1-N,1-N'-bis[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide has a molecular weight of 632.85 g/mol, XLogP of 7.96, 8 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[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide is sourced from PubChem (CID 66807911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).