4-[[3,5-bis(1-carboxydecan-3-ylcarbamoyl)benzoyl]amino]undecanoic acid

C42H69N3O9 — CID 101089016

IUPAC4-[[3,5-bis(1-carboxydecan-3-ylcarbamoyl)benzoyl]amino]undecanoic acid
SMILESCCCCCCCC(CCC(=O)O)NC(=O)c1cc(C(=O)NC(CCCCCCC)CCC(=O)O)cc(C(=O)NC(CCCCCCC)CCC(=O)O)c1
InChIInChI=1S/C42H69N3O9/c1-4-7-10-13-16-19-34(22-25-37(46)47)43-40(52)31-28-32(41(53)44-35(23-26-38(48)49)20-17-14-11-8-5-2)30-33(29-31)42(54)45-36(24-27-39(50)51)21-18-15-12-9-6-3/h28-30,34-36H,4-27H2,1-3H3,(H,43,52)(H,44,53)(H,45,54)(H,46,47)(H,48,49)(H,50,51)
InChIKeyXSPXJKMULASEQK-UHFFFAOYSA-N
MW760.03 g/mol
LogP8.66
Rot. Bonds33

About 4-[[3,5-bis(1-carboxydecan-3-ylcarbamoyl)benzoyl]amino]undecanoic acid

4-[[3,5-bis(1-carboxydecan-3-ylcarbamoyl)benzoyl]amino]undecanoic acid (PubChem CID 101089016) has the molecular formula C42H69N3O9 and a molecular weight of 760.03 g/mol. Its IUPAC name is 4-[[3,5-bis(1-carboxydecan-3-ylcarbamoyl)benzoyl]amino]undecanoic acid.

Molecular Properties

Compound Name4-[[3,5-bis(1-carboxydecan-3-ylcarbamoyl)benzoyl]amino]undecanoic acid
PubChem CID101089016
Molecular FormulaC42H69N3O9
Molecular Weight760.03 g/mol
Exact Mass759.50
IUPAC Name4-[[3,5-bis(1-carboxydecan-3-ylcarbamoyl)benzoyl]amino]undecanoic acid
SMILESCCCCCCCC(CCC(=O)O)NC(=O)c1cc(C(=O)NC(CCCCCCC)CCC(=O)O)cc(C(=O)NC(CCCCCCC)CCC(=O)O)c1
InChIInChI=1S/C42H69N3O9/c1-4-7-10-13-16-19-34(22-25-37(46)47)43-40(52)31-28-32(41(53)44-35(23-26-38(48)49)20-17-14-11-8-5-2)30-33(29-31)42(54)45-36(24-27-39(50)51)21-18-15-12-9-6-3/h28-30,34-36H,4-27H2,1-3H3,(H,43,52)(H,44,53)(H,45,54)(H,46,47)(H,48,49)(H,50,51)
InChIKeyXSPXJKMULASEQK-UHFFFAOYSA-N
XLogP8.66
TPSA199.20 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.03
LogP ≤ 58.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N,5-N-tri(heptan-4-yl)benzene-1,3,5-tricarboxamide
CID 70884493
4-(decylamino)dodecanoic acid
CID 19918566
tetracosan-7-ylcarbamic acid
CID 174971308
(3R)-3-[(2,6-dimethylpyridine-4-carbonyl)amino]heptanoic acid
CID 126425811
9-(prop-2-enoylamino)octadecanoic acid
CID 88669538
4-decyl-11-pentylnonadecanoic acid
CID 57279723
N-(1-aminohexan-2-yl)-3,5-dimethylbenzamide
CID 80697654
N-heptadecan-9-yl-2-methylbenzamide
CID 3929540
5-(4-hydroxyanilino)tridecanoic acid
CID 139938501
4-hydroxyhexadecanoic acid
CID 5282904
4-aminoicosanoic acid
CID 57269724
4-aminooctadecanoic acid
CID 154390224

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(1-carboxydecan-3-ylcarbamoyl)benzoyl]amino]undecanoic acid?
The IUPAC name of 4-[[3,5-bis(1-carboxydecan-3-ylcarbamoyl)benzoyl]amino]undecanoic acid (CID 101089016) is 4-[[3,5-bis(1-carboxydecan-3-ylcarbamoyl)benzoyl]amino]undecanoic acid.
What is the SMILES notation for 4-[[3,5-bis(1-carboxydecan-3-ylcarbamoyl)benzoyl]amino]undecanoic acid?
The canonical SMILES for 4-[[3,5-bis(1-carboxydecan-3-ylcarbamoyl)benzoyl]amino]undecanoic acid is CCCCCCCC(CCC(=O)O)NC(=O)c1cc(C(=O)NC(CCCCCCC)CCC(=O)O)cc(C(=O)NC(CCCCCCC)CCC(=O)O)c1.
What is the InChIKey of 4-[[3,5-bis(1-carboxydecan-3-ylcarbamoyl)benzoyl]amino]undecanoic acid?
The InChIKey is XSPXJKMULASEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H69N3O9/c1-4-7-10-13-16-19-34(22-25-37(46)47)43-40(52)31-28-32(41(53)44-35(23-26-38(48)49)20-17-14-11-8-5-2)30-33(29-31)42(54)45-36(24-27-39(50)51)21-18-15-12-9-6-3/h28-30,34-36H,4-27H2,1-3H3,(H,43,52)(H,44,53)(H,45,54)(H,46,47)(H,48,49)(H,50,51).
What are the key properties of 4-[[3,5-bis(1-carboxydecan-3-ylcarbamoyl)benzoyl]amino]undecanoic acid?
4-[[3,5-bis(1-carboxydecan-3-ylcarbamoyl)benzoyl]amino]undecanoic acid has a molecular weight of 760.03 g/mol, XLogP of 8.66, 33 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(1-carboxydecan-3-ylcarbamoyl)benzoyl]amino]undecanoic acid is sourced from PubChem (CID 101089016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).