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

C42H74N4O13 — CID 173031058

IUPAC20-[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
SMILESO=CCOCCOCCNC(=O)COCCOCCNC(=O)C[C@@H](NC(=O)C1CCN(C(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O
InChIInChI=1S/C42H74N4O13/c47-25-28-58-30-29-56-27-22-44-38(49)34-59-32-31-57-26-21-43-37(48)33-36(42(54)55)45-41(53)35-19-23-46(24-20-35)39(50)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-40(51)52/h25,35-36H,1-24,26-34H2,(H,43,48)(H,44,49)(H,45,53)(H,51,52)(H,54,55)/t36-/m1/s1
InChIKeyJVQAWUWIFLQUPQ-PSXMRANNSA-N
MW843.07 g/mol
LogP3.79
Rot. Bonds40

About 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

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 (PubChem CID 173031058) has the molecular formula C42H74N4O13 and a molecular weight of 843.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name20-[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
PubChem CID173031058
Molecular FormulaC42H74N4O13
Molecular Weight843.07 g/mol
Exact Mass842.53
IUPAC Name20-[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
SMILESO=CCOCCOCCNC(=O)COCCOCCNC(=O)C[C@@H](NC(=O)C1CCN(C(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O
InChIInChI=1S/C42H74N4O13/c47-25-28-58-30-29-56-27-22-44-38(49)34-59-32-31-57-26-21-43-37(48)33-36(42(54)55)45-41(53)35-19-23-46(24-20-35)39(50)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-40(51)52/h25,35-36H,1-24,26-34H2,(H,43,48)(H,44,49)(H,45,53)(H,51,52)(H,54,55)/t36-/m1/s1
InChIKeyJVQAWUWIFLQUPQ-PSXMRANNSA-N
XLogP3.79
TPSA236.20 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.07
LogP ≤ 53.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

20-oxo-20-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]icosanoic acid
CID 123822087
20-[4-[[(1R)-1-carboxy-3-oxobutyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid
CID 59616520
18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid
CID 173102281
18-[4-[[(1R)-1-carboxy-3-oxopentyl]carbamoyl]piperidin-1-yl]-18-oxooctadecanoic acid
CID 70822915
CID 174004945
CID 174004945
16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(2,4-dioxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid
CID 153084493
20-[[4-[[4-[2-[2-[2-[2-[2-[2-[(2S)-2-acetylpyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 58502944
16-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid
CID 88946816
20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid;ethane
CID 144841873
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 174282677
18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid
CID 89204643
20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 122550514

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=CCOCCOCCNC(=O)COCCOCCNC(=O)C[C@@H](NC(=O)C1CCN(C(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.
What is the InChIKey of 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?
The InChIKey is JVQAWUWIFLQUPQ-PSXMRANNSA-N. The full InChI is InChI=1S/C42H74N4O13/c47-25-28-58-30-29-56-27-22-44-38(49)34-59-32-31-57-26-21-43-37(48)33-36(42(54)55)45-41(53)35-19-23-46(24-20-35)39(50)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-40(51)52/h25,35-36H,1-24,26-34H2,(H,43,48)(H,44,49)(H,45,53)(H,51,52)(H,54,55)/t36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 843.07 g/mol, XLogP of 3.79, 40 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173031058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).