3-[2-[butyl-[2-(carboxymethyl)dec-4-enoyl]amino]ethylcarbamoyl]undec-5-enoic acid

C30H52N2O6 — CID 54104501

IUPAC3-[2-[butyl-[2-(carboxymethyl)dec-4-enoyl]amino]ethylcarbamoyl]undec-5-enoic acid
SMILESCCCCCC=CCC(CC(=O)O)C(=O)NCCN(CCCC)C(=O)C(CC=CCCCCC)CC(=O)O
InChIInChI=1S/C30H52N2O6/c1-4-7-10-12-14-16-18-25(23-27(33)34)29(37)31-20-22-32(21-9-6-3)30(38)26(24-28(35)36)19-17-15-13-11-8-5-2/h14-17,25-26H,4-13,18-24H2,1-3H3,(H,31,37)(H,33,34)(H,35,36)
InChIKeyNCUFOHKTTICNRO-UHFFFAOYSA-N
MW536.75 g/mol
LogP5.97
Rot. Bonds24

About 3-[2-[butyl-[2-(carboxymethyl)dec-4-enoyl]amino]ethylcarbamoyl]undec-5-enoic acid

3-[2-[butyl-[2-(carboxymethyl)dec-4-enoyl]amino]ethylcarbamoyl]undec-5-enoic acid (PubChem CID 54104501) has the molecular formula C30H52N2O6 and a molecular weight of 536.75 g/mol. Its IUPAC name is 3-[2-[butyl-[2-(carboxymethyl)dec-4-enoyl]amino]ethylcarbamoyl]undec-5-enoic acid.

Molecular Properties

Compound Name3-[2-[butyl-[2-(carboxymethyl)dec-4-enoyl]amino]ethylcarbamoyl]undec-5-enoic acid
PubChem CID54104501
Molecular FormulaC30H52N2O6
Molecular Weight536.75 g/mol
Exact Mass536.38
IUPAC Name3-[2-[butyl-[2-(carboxymethyl)dec-4-enoyl]amino]ethylcarbamoyl]undec-5-enoic acid
SMILESCCCCCC=CCC(CC(=O)O)C(=O)NCCN(CCCC)C(=O)C(CC=CCCCCC)CC(=O)O
InChIInChI=1S/C30H52N2O6/c1-4-7-10-12-14-16-18-25(23-27(33)34)29(37)31-20-22-32(21-9-6-3)30(38)26(24-28(35)36)19-17-15-13-11-8-5-2/h14-17,25-26H,4-13,18-24H2,1-3H3,(H,31,37)(H,33,34)(H,35,36)
InChIKeyNCUFOHKTTICNRO-UHFFFAOYSA-N
XLogP5.97
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.75
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[butyl-[2-(carboxymethyl)dec-4-enoyl]amino]ethylcarbamoyl]undec-5-enoic acid?
The IUPAC name of 3-[2-[butyl-[2-(carboxymethyl)dec-4-enoyl]amino]ethylcarbamoyl]undec-5-enoic acid (CID 54104501) is 3-[2-[butyl-[2-(carboxymethyl)dec-4-enoyl]amino]ethylcarbamoyl]undec-5-enoic acid.
What is the SMILES notation for 3-[2-[butyl-[2-(carboxymethyl)dec-4-enoyl]amino]ethylcarbamoyl]undec-5-enoic acid?
The canonical SMILES for 3-[2-[butyl-[2-(carboxymethyl)dec-4-enoyl]amino]ethylcarbamoyl]undec-5-enoic acid is CCCCCC=CCC(CC(=O)O)C(=O)NCCN(CCCC)C(=O)C(CC=CCCCCC)CC(=O)O.
What is the InChIKey of 3-[2-[butyl-[2-(carboxymethyl)dec-4-enoyl]amino]ethylcarbamoyl]undec-5-enoic acid?
The InChIKey is NCUFOHKTTICNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N2O6/c1-4-7-10-12-14-16-18-25(23-27(33)34)29(37)31-20-22-32(21-9-6-3)30(38)26(24-28(35)36)19-17-15-13-11-8-5-2/h14-17,25-26H,4-13,18-24H2,1-3H3,(H,31,37)(H,33,34)(H,35,36).
What are the key properties of 3-[2-[butyl-[2-(carboxymethyl)dec-4-enoyl]amino]ethylcarbamoyl]undec-5-enoic acid?
3-[2-[butyl-[2-(carboxymethyl)dec-4-enoyl]amino]ethylcarbamoyl]undec-5-enoic acid has a molecular weight of 536.75 g/mol, XLogP of 5.97, 24 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[butyl-[2-(carboxymethyl)dec-4-enoyl]amino]ethylcarbamoyl]undec-5-enoic acid is sourced from PubChem (CID 54104501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).