20-[[4-(carboxymethylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid

C30H54N2O6 — CID 148996235

IUPAC20-[[4-(carboxymethylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCC(=O)NCC1CCC(C(=O)NCC(=O)O)CC1
InChIInChI=1S/C30H54N2O6/c33-27(31-23-25-19-21-26(22-20-25)30(38)32-24-29(36)37)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-28(34)35/h25-26H,1-24H2,(H,31,33)(H,32,38)(H,34,35)(H,36,37)
InChIKeyPYSWGSREHSGDTP-UHFFFAOYSA-N
MW538.77 g/mol
LogP6.22
Rot. Bonds24

About 20-[[4-(carboxymethylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid

20-[[4-(carboxymethylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid (PubChem CID 148996235) has the molecular formula C30H54N2O6 and a molecular weight of 538.77 g/mol. Its IUPAC name is 20-[[4-(carboxymethylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid.

Molecular Properties

Compound Name20-[[4-(carboxymethylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid
PubChem CID148996235
Molecular FormulaC30H54N2O6
Molecular Weight538.77 g/mol
Exact Mass538.40
IUPAC Name20-[[4-(carboxymethylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCC(=O)NCC1CCC(C(=O)NCC(=O)O)CC1
InChIInChI=1S/C30H54N2O6/c33-27(31-23-25-19-21-26(22-20-25)30(38)32-24-29(36)37)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-28(34)35/h25-26H,1-24H2,(H,31,33)(H,32,38)(H,34,35)(H,36,37)
InChIKeyPYSWGSREHSGDTP-UHFFFAOYSA-N
XLogP6.22
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.77
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 20-[[4-(carboxymethylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid with MolForge

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Related Compounds

20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 170095541
20-[(4-ethynylcyclohexyl)methylamino]-20-oxoicosanoic acid
CID 163439528
2-[4-(cyclopropanecarbonylamino)butanoylamino]acetic acid
CID 115596329
5-(cyclobutylmethylamino)-5-oxopentanoic acid
CID 43529068
3-[[4-(acetamidomethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 23790627
5-[(4-methylcyclohexyl)methylamino]-5-oxopentanoic acid
CID 63243932
5-[[4-(1-carboxypropylcarbamoyl)cyclohexyl]methylamino]-5-oxopentanoic acid
CID 90455587
10-(cyclopropylamino)-10-oxodecanoic acid;8-(cyclopropylamino)-8-oxooctanoic acid;8-(cyclopropylmethylamino)-8-oxooctanoic acid;methyl 10-(cyclopropylamino)-10-oxodecanoate;methyl 8-(cyclopropylamino)-8-oxooctanoate;methyl 8-(cyclopropylmethylamino)-8-oxooctanoate
CID 158067661
6-amino-N-(cyclopropylmethyl)hexanamide
CID 24707919
7-amino-N-(cyclopropylmethyl)heptanamide
CID 24705524
18-[[4-[(3R)-3-carboxy-6-oxoheptanoyl]cyclohexyl]methylamino]-18-oxooctadecanoic acid
CID 58249287
4-[(pentanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 21470545

Frequently Asked Questions

What is the IUPAC name of 20-[[4-(carboxymethylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid?
The IUPAC name of 20-[[4-(carboxymethylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid (CID 148996235) is 20-[[4-(carboxymethylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid.
What is the SMILES notation for 20-[[4-(carboxymethylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid?
The canonical SMILES for 20-[[4-(carboxymethylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCC(=O)NCC1CCC(C(=O)NCC(=O)O)CC1.
What is the InChIKey of 20-[[4-(carboxymethylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid?
The InChIKey is PYSWGSREHSGDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N2O6/c33-27(31-23-25-19-21-26(22-20-25)30(38)32-24-29(36)37)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-28(34)35/h25-26H,1-24H2,(H,31,33)(H,32,38)(H,34,35)(H,36,37).
What are the key properties of 20-[[4-(carboxymethylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid?
20-[[4-(carboxymethylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid has a molecular weight of 538.77 g/mol, XLogP of 6.22, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[[4-(carboxymethylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid is sourced from PubChem (CID 148996235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).