N-[2-[(1-tert-butylcyclohexanecarbonyl)amino]-3-(cyclooctanecarbonylamino)phenyl]cyclooctanecarboxamide

C35H55N3O3 — CID 130404817

IUPACN-[2-[(1-tert-butylcyclohexanecarbonyl)amino]-3-(cyclooctanecarbonylamino)phenyl]cyclooctanecarboxamide
SMILESCC(C)(C)C1(C(=O)Nc2c(NC(=O)C3CCCCCCC3)cccc2NC(=O)C2CCCCCCC2)CCCCC1
InChIInChI=1S/C35H55N3O3/c1-34(2,3)35(24-15-10-16-25-35)33(41)38-30-28(36-31(39)26-18-11-6-4-7-12-19-26)22-17-23-29(30)37-32(40)27-20-13-8-5-9-14-21-27/h17,22-23,26-27H,4-16,18-21,24-25H2,1-3H3,(H,36,39)(H,37,40)(H,38,41)
InChIKeyGBGHJLLKDQGQBW-UHFFFAOYSA-N
MW565.84 g/mol
LogP9.22
Rot. Bonds6

About N-[2-[(1-tert-butylcyclohexanecarbonyl)amino]-3-(cyclooctanecarbonylamino)phenyl]cyclooctanecarboxamide

N-[2-[(1-tert-butylcyclohexanecarbonyl)amino]-3-(cyclooctanecarbonylamino)phenyl]cyclooctanecarboxamide (PubChem CID 130404817) has the molecular formula C35H55N3O3 and a molecular weight of 565.84 g/mol. Its IUPAC name is N-[2-[(1-tert-butylcyclohexanecarbonyl)amino]-3-(cyclooctanecarbonylamino)phenyl]cyclooctanecarboxamide.

Molecular Properties

Compound NameN-[2-[(1-tert-butylcyclohexanecarbonyl)amino]-3-(cyclooctanecarbonylamino)phenyl]cyclooctanecarboxamide
PubChem CID130404817
Molecular FormulaC35H55N3O3
Molecular Weight565.84 g/mol
Exact Mass565.42
IUPAC NameN-[2-[(1-tert-butylcyclohexanecarbonyl)amino]-3-(cyclooctanecarbonylamino)phenyl]cyclooctanecarboxamide
SMILESCC(C)(C)C1(C(=O)Nc2c(NC(=O)C3CCCCCCC3)cccc2NC(=O)C2CCCCCCC2)CCCCC1
InChIInChI=1S/C35H55N3O3/c1-34(2,3)35(24-15-10-16-25-35)33(41)38-30-28(36-31(39)26-18-11-6-4-7-12-19-26)22-17-23-29(30)37-32(40)27-20-13-8-5-9-14-21-27/h17,22-23,26-27H,4-16,18-21,24-25H2,1-3H3,(H,36,39)(H,37,40)(H,38,41)
InChIKeyGBGHJLLKDQGQBW-UHFFFAOYSA-N
XLogP9.22
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.84
LogP ≤ 59.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(cyclopentanecarbonylamino)phenyl]cyclopentanecarboxamide
CID 837694
N-(2,3-dichlorophenyl)cyclohexanecarboxamide
CID 836509
N-(2-tert-butylphenyl)cyclopentanecarboxamide
CID 7688669
N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboxamide
CID 729635
(2S)-2-[2-(cyclohexanecarbonylamino)phenyl]sulfanylpropanoic acid
CID 40803108
N-(3-bromo-2-methylphenyl)cyclopentanecarboxamide
CID 103639120
N-(2,6-dichlorophenyl)cyclohexanecarboxamide
CID 897145
2-(cycloheptanecarbonylamino)benzoic acid
CID 55091870
N-(2-ethylphenyl)cyclopentanecarboxamide
CID 897142
1-[2-(cyclohexanecarbonylamino)anilino]ethylidene-dimethylazanium
CID 21440518
N-(2-amino-6-methylphenyl)cyclohexanecarboxamide
CID 43152327
N-(2-carbamothioyl-3-methylphenyl)cyclohexanecarboxamide
CID 107805800

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-tert-butylcyclohexanecarbonyl)amino]-3-(cyclooctanecarbonylamino)phenyl]cyclooctanecarboxamide?
The IUPAC name of N-[2-[(1-tert-butylcyclohexanecarbonyl)amino]-3-(cyclooctanecarbonylamino)phenyl]cyclooctanecarboxamide (CID 130404817) is N-[2-[(1-tert-butylcyclohexanecarbonyl)amino]-3-(cyclooctanecarbonylamino)phenyl]cyclooctanecarboxamide.
What is the SMILES notation for N-[2-[(1-tert-butylcyclohexanecarbonyl)amino]-3-(cyclooctanecarbonylamino)phenyl]cyclooctanecarboxamide?
The canonical SMILES for N-[2-[(1-tert-butylcyclohexanecarbonyl)amino]-3-(cyclooctanecarbonylamino)phenyl]cyclooctanecarboxamide is CC(C)(C)C1(C(=O)Nc2c(NC(=O)C3CCCCCCC3)cccc2NC(=O)C2CCCCCCC2)CCCCC1.
What is the InChIKey of N-[2-[(1-tert-butylcyclohexanecarbonyl)amino]-3-(cyclooctanecarbonylamino)phenyl]cyclooctanecarboxamide?
The InChIKey is GBGHJLLKDQGQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N3O3/c1-34(2,3)35(24-15-10-16-25-35)33(41)38-30-28(36-31(39)26-18-11-6-4-7-12-19-26)22-17-23-29(30)37-32(40)27-20-13-8-5-9-14-21-27/h17,22-23,26-27H,4-16,18-21,24-25H2,1-3H3,(H,36,39)(H,37,40)(H,38,41).
What are the key properties of N-[2-[(1-tert-butylcyclohexanecarbonyl)amino]-3-(cyclooctanecarbonylamino)phenyl]cyclooctanecarboxamide?
N-[2-[(1-tert-butylcyclohexanecarbonyl)amino]-3-(cyclooctanecarbonylamino)phenyl]cyclooctanecarboxamide has a molecular weight of 565.84 g/mol, XLogP of 9.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-tert-butylcyclohexanecarbonyl)amino]-3-(cyclooctanecarbonylamino)phenyl]cyclooctanecarboxamide is sourced from PubChem (CID 130404817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).