18-[4-[[(1R)-1-carboxy-3-oxopentyl]carbamoyl]piperidin-1-yl]-18-oxooctadecanoic acid

C30H52N2O7 — CID 70822915

IUPAC18-[4-[[(1R)-1-carboxy-3-oxopentyl]carbamoyl]piperidin-1-yl]-18-oxooctadecanoic acid
SMILESCCC(=O)C[C@@H](NC(=O)C1CCN(C(=O)CCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O
InChIInChI=1S/C30H52N2O7/c1-2-25(33)23-26(30(38)39)31-29(37)24-19-21-32(22-20-24)27(34)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-28(35)36/h24,26H,2-23H2,1H3,(H,31,37)(H,35,36)(H,38,39)/t26-/m1/s1
InChIKeyDHPDHQCDWPRPLA-AREMUKBSSA-N
MW552.75 g/mol
LogP5.49
Rot. Bonds23

About 18-[4-[[(1R)-1-carboxy-3-oxopentyl]carbamoyl]piperidin-1-yl]-18-oxooctadecanoic acid

18-[4-[[(1R)-1-carboxy-3-oxopentyl]carbamoyl]piperidin-1-yl]-18-oxooctadecanoic acid (PubChem CID 70822915) has the molecular formula C30H52N2O7 and a molecular weight of 552.75 g/mol. Its IUPAC name is 18-[4-[[(1R)-1-carboxy-3-oxopentyl]carbamoyl]piperidin-1-yl]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[4-[[(1R)-1-carboxy-3-oxopentyl]carbamoyl]piperidin-1-yl]-18-oxooctadecanoic acid
PubChem CID70822915
Molecular FormulaC30H52N2O7
Molecular Weight552.75 g/mol
Exact Mass552.38
IUPAC Name18-[4-[[(1R)-1-carboxy-3-oxopentyl]carbamoyl]piperidin-1-yl]-18-oxooctadecanoic acid
SMILESCCC(=O)C[C@@H](NC(=O)C1CCN(C(=O)CCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O
InChIInChI=1S/C30H52N2O7/c1-2-25(33)23-26(30(38)39)31-29(37)24-19-21-32(22-20-24)27(34)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-28(35)36/h24,26H,2-23H2,1H3,(H,31,37)(H,35,36)(H,38,39)/t26-/m1/s1
InChIKeyDHPDHQCDWPRPLA-AREMUKBSSA-N
XLogP5.49
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.75
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 18-[4-[[(1R)-1-carboxy-3-oxopentyl]carbamoyl]piperidin-1-yl]-18-oxooctadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

20-[4-[[(1R)-1-carboxy-3-oxobutyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid
CID 59616520
20-[4-[[(1R)-1-carboxyethyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid
CID 70842054
20-[4-[[(1R)-1-carboxy-3-oxo-3-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]propyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid
CID 173031058
(2S)-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]hexanoic acid
CID 120615417
2-[(1-acetylpiperidine-4-carbonyl)amino]-3-sulfanylpropanoic acid
CID 108792200
(2S)-2-[(1-acetylpiperidine-4-carbonyl)amino]-5-amino-5-oxopentanoic acid
CID 61144342
(2S)-2-(cyclopropanecarbonylamino)-5-ethoxy-5-oxopentanoic acid
CID 107039185
(2S)-4-amino-2-[(1-methylpiperidine-4-carbonyl)amino]-4-oxobutanoic acid
CID 110837241
2-[(1-acetylpiperidine-4-carbonyl)amino]-4-sulfanylbutanoic acid
CID 114212494
2-(cyclobutanecarbonylamino)pentanedioic acid
CID 60657073
(2R)-2-(cyclooctanecarbonylamino)hexanedioic acid
CID 107831603
7-amino-1-(4-propan-2-ylpiperidin-1-yl)heptan-1-one;hydrochloride
CID 119806012

Frequently Asked Questions

What is the IUPAC name of 18-[4-[[(1R)-1-carboxy-3-oxopentyl]carbamoyl]piperidin-1-yl]-18-oxooctadecanoic acid?
The IUPAC name of 18-[4-[[(1R)-1-carboxy-3-oxopentyl]carbamoyl]piperidin-1-yl]-18-oxooctadecanoic acid (CID 70822915) is 18-[4-[[(1R)-1-carboxy-3-oxopentyl]carbamoyl]piperidin-1-yl]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[4-[[(1R)-1-carboxy-3-oxopentyl]carbamoyl]piperidin-1-yl]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[4-[[(1R)-1-carboxy-3-oxopentyl]carbamoyl]piperidin-1-yl]-18-oxooctadecanoic acid is CCC(=O)C[C@@H](NC(=O)C1CCN(C(=O)CCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.
What is the InChIKey of 18-[4-[[(1R)-1-carboxy-3-oxopentyl]carbamoyl]piperidin-1-yl]-18-oxooctadecanoic acid?
The InChIKey is DHPDHQCDWPRPLA-AREMUKBSSA-N. The full InChI is InChI=1S/C30H52N2O7/c1-2-25(33)23-26(30(38)39)31-29(37)24-19-21-32(22-20-24)27(34)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-28(35)36/h24,26H,2-23H2,1H3,(H,31,37)(H,35,36)(H,38,39)/t26-/m1/s1.
What are the key properties of 18-[4-[[(1R)-1-carboxy-3-oxopentyl]carbamoyl]piperidin-1-yl]-18-oxooctadecanoic acid?
18-[4-[[(1R)-1-carboxy-3-oxopentyl]carbamoyl]piperidin-1-yl]-18-oxooctadecanoic acid has a molecular weight of 552.75 g/mol, XLogP of 5.49, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[4-[[(1R)-1-carboxy-3-oxopentyl]carbamoyl]piperidin-1-yl]-18-oxooctadecanoic acid is sourced from PubChem (CID 70822915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).