1-N,3-N,5-N-tris(2-methylcyclohexyl)pentane-1,3,5-tricarboxamide

C29H51N3O3 — CID 139666026

IUPAC1-N,3-N,5-N-tris(2-methylcyclohexyl)pentane-1,3,5-tricarboxamide
SMILESCC1CCCCC1NC(=O)CCC(CCC(=O)NC1CCCCC1C)C(=O)NC1CCCCC1C
InChIInChI=1S/C29H51N3O3/c1-20-10-4-7-13-24(20)30-27(33)18-16-23(29(35)32-26-15-9-6-12-22(26)3)17-19-28(34)31-25-14-8-5-11-21(25)2/h20-26H,4-19H2,1-3H3,(H,30,33)(H,31,34)(H,32,35)
InChIKeyBBFGJLOVMWXKKI-UHFFFAOYSA-N
MW489.75 g/mol
LogP5.25
Rot. Bonds10

About 1-N,3-N,5-N-tris(2-methylcyclohexyl)pentane-1,3,5-tricarboxamide

1-N,3-N,5-N-tris(2-methylcyclohexyl)pentane-1,3,5-tricarboxamide (PubChem CID 139666026) has the molecular formula C29H51N3O3 and a molecular weight of 489.75 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris(2-methylcyclohexyl)pentane-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris(2-methylcyclohexyl)pentane-1,3,5-tricarboxamide
PubChem CID139666026
Molecular FormulaC29H51N3O3
Molecular Weight489.75 g/mol
Exact Mass489.39
IUPAC Name1-N,3-N,5-N-tris(2-methylcyclohexyl)pentane-1,3,5-tricarboxamide
SMILESCC1CCCCC1NC(=O)CCC(CCC(=O)NC1CCCCC1C)C(=O)NC1CCCCC1C
InChIInChI=1S/C29H51N3O3/c1-20-10-4-7-13-24(20)30-27(33)18-16-23(29(35)32-26-15-9-6-12-22(26)3)17-19-28(34)31-25-14-8-5-11-21(25)2/h20-26H,4-19H2,1-3H3,(H,30,33)(H,31,34)(H,32,35)
InChIKeyBBFGJLOVMWXKKI-UHFFFAOYSA-N
XLogP5.25
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.75
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S,2R)-2-methylcyclohexyl]-N'-[(1S,2S)-2-methylcyclohexyl]hexanediamide
CID 124778988
N-(2-methylcyclohexyl)butanamide
CID 47005567
N-(2-methylcyclohexyl)-3-propan-2-yloxypropanamide
CID 86929317
5,5-dimethyl-N-[(1R,2S)-2-methylcyclohexyl]hexanamide
CID 99804163
4-amino-5-[(2-methylcyclohexyl)amino]-5-oxopentanoic acid
CID 64895983
2-bromo-3-methyl-N-(2-methylcyclohexyl)butanamide
CID 24704184
2,3-dimethyl-4-[(2-methylcyclohexyl)amino]-4-oxobutanoic acid
CID 103496162
3-(carbamoylamino)-N-(2-methylcyclohexyl)propanamide
CID 47116548
3-(ethylamino)-2-methyl-N-(2-methylcyclohexyl)propanamide
CID 62853775
(2S)-2-amino-N-[(1R,2S)-2-methylcyclohexyl]pentanamide
CID 93255478
3-methyl-N-(2-methylcycloheptyl)-2-sulfanylbutanamide
CID 107031478
(2S)-2-amino-N-(2-methylcycloheptyl)pentanamide
CID 107569955

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris(2-methylcyclohexyl)pentane-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris(2-methylcyclohexyl)pentane-1,3,5-tricarboxamide (CID 139666026) is 1-N,3-N,5-N-tris(2-methylcyclohexyl)pentane-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris(2-methylcyclohexyl)pentane-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris(2-methylcyclohexyl)pentane-1,3,5-tricarboxamide is CC1CCCCC1NC(=O)CCC(CCC(=O)NC1CCCCC1C)C(=O)NC1CCCCC1C.
What is the InChIKey of 1-N,3-N,5-N-tris(2-methylcyclohexyl)pentane-1,3,5-tricarboxamide?
The InChIKey is BBFGJLOVMWXKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N3O3/c1-20-10-4-7-13-24(20)30-27(33)18-16-23(29(35)32-26-15-9-6-12-22(26)3)17-19-28(34)31-25-14-8-5-11-21(25)2/h20-26H,4-19H2,1-3H3,(H,30,33)(H,31,34)(H,32,35).
What are the key properties of 1-N,3-N,5-N-tris(2-methylcyclohexyl)pentane-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris(2-methylcyclohexyl)pentane-1,3,5-tricarboxamide has a molecular weight of 489.75 g/mol, XLogP of 5.25, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris(2-methylcyclohexyl)pentane-1,3,5-tricarboxamide is sourced from PubChem (CID 139666026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).