(2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4,23-dioxotetracosanoic acid;2-[3-oxobutyl(20-oxohenicosanoyl)amino]acetic acid;(2R,7R)-4-oxo-2-(3-oxobutyl)-7-[2-oxo-2-[4-[(20-oxohenicosanoylamino)methyl]cyclohexyl]ethyl]octanedioic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4,23-dioxotetracosanoic acid;2-[3-oxobutyl(20-oxohenicosanoyl)amino]acetic acid;(2R,7R)-4-oxo-2-(3-oxobutyl)-7-[2-oxo-2-[4-[(20-oxohenicosanoylamino)methyl]cyclohexyl]ethyl]octanedioic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4,23-dioxotetracosanoic acid;2-[3-oxobutyl(20-oxohenicosanoyl)amino]acetic acid;(2R,7R)-4-oxo-2-(3-oxobutyl)-7-[2-oxo-2-[4-[(20-oxohenicosanoylamino)methyl]cyclohexyl]ethyl]octanedioic acid

(2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4,23-dioxotetracosanoic acid;2-[3-oxobutyl(20-oxohenicosanoyl)amino]acetic acid;(2R,7R)-4-oxo-2-(3-oxobutyl)-7-[2-oxo-2-[4-[(20-oxohenicosanoylamino)methyl]cyclohexyl]ethyl]octanedioic acid (PubChem CID 162153876) has the molecular formula C116H201N3O28 and a molecular weight of 2085.88 g/mol. Its IUPAC name is (2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4,23-dioxotetracosanoic acid;2-[3-oxobutyl(20-oxohenicosanoyl)amino]acetic acid;(2R,7R)-4-oxo-2-(3-oxobutyl)-7-[2-oxo-2-[4-[(20-oxohenicosanoylamino)methyl]cyclohexyl]ethyl]octanedioic acid.

Molecular Properties

Compound Name	(2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4,23-dioxotetracosanoic acid;2-[3-oxobutyl(20-oxohenicosanoyl)amino]acetic acid;(2R,7R)-4-oxo-2-(3-oxobutyl)-7-[2-oxo-2-[4-[(20-oxohenicosanoylamino)methyl]cyclohexyl]ethyl]octanedioic acid
PubChem CID	162153876
Molecular Formula	C116H201N3O28
Molecular Weight	2085.88 g/mol
Exact Mass	2084.44
IUPAC Name	(2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4,23-dioxotetracosanoic acid;2-[3-oxobutyl(20-oxohenicosanoyl)amino]acetic acid;(2R,7R)-4-oxo-2-(3-oxobutyl)-7-[2-oxo-2-[4-[(20-oxohenicosanoylamino)methyl]cyclohexyl]ethyl]octanedioic acid
SMILES	CC(=O)CCCCCCCCCCCCCCCCCCC(=O)C[C@@H](CCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)C[C@@H](CCC(C)=O)C(=O)O)C(=O)O.CC(=O)CCCCCCCCCCCCCCCCCCC(=O)N(CCC(C)=O)CC(=O)O.CC(=O)CCCCCCCCCCCCCCCCCCC(=O)NCC1CCC(C(=O)C[C@@H](CCC(=O)C[C@@H](CCC(C)=O)C(=O)O)C(=O)O)CC1
InChI	InChI=1S/C47H81NO14.C42H71NO9.C27H49NO5/c1-38(49)20-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21-42(51)34-41(47(57)58)25-26-45(54)48-27-29-60-31-33-61-36-43(52)22-19-28-59-30-32-62-37-44(53)35-40(46(55)56)24-23-39(2)50;1-32(44)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-40(48)43-31-34-22-25-35(26-23-34)39(47)30-37(42(51)52)27-28-38(46)29-36(41(49)50)24-21-33(2)45;1-24(29)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26(31)28(23-27(32)33)22-21-25(2)30/h40-41H,3-37H2,1-2H3,(H,48,54)(H,55,56)(H,57,58);34-37H,3-31H2,1-2H3,(H,43,48)(H,49,50)(H,51,52);3-23H2,1-2H3,(H,32,33)/t40-,41-;34?,35?,36-,37-;/m11./s1
InChIKey	ZLOIXQBOEZHLSO-FMGLQRNZSA-N
XLogP	23.08
TPSA	489.70 Å²
H-Bond Donors	7
H-Bond Acceptors	23
Rotatable Bonds	106
Heavy Atoms	147
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2085.88
LogP ≤ 5	23.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Analyze (2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4,23-dioxotetracosanoic acid;2-[3-oxobutyl(20-oxohenicosanoyl)amino]acetic acid;(2R,7R)-4-oxo-2-(3-oxobutyl)-7-[2-oxo-2-[4-[(20-oxohenicosanoylamino)methyl]cyclohexyl]ethyl]octanedioic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4,23-dioxotetracosanoic acid;2-[3-oxobutyl(20-oxohenicosanoyl)amino]acetic acid;(2R,7R)-4-oxo-2-(3-oxobutyl)-7-[2-oxo-2-[4-[(20-oxohenicosanoylamino)methyl]cyclohexyl]ethyl]octanedioic acid?

The IUPAC name of (2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4,23-dioxotetracosanoic acid;2-[3-oxobutyl(20-oxohenicosanoyl)amino]acetic acid;(2R,7R)-4-oxo-2-(3-oxobutyl)-7-[2-oxo-2-[4-[(20-oxohenicosanoylamino)methyl]cyclohexyl]ethyl]octanedioic acid (CID 162153876) is (2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4,23-dioxotetracosanoic acid;2-[3-oxobutyl(20-oxohenicosanoyl)amino]acetic acid;(2R,7R)-4-oxo-2-(3-oxobutyl)-7-[2-oxo-2-[4-[(20-oxohenicosanoylamino)methyl]cyclohexyl]ethyl]octanedioic acid.

What is the SMILES notation for (2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4,23-dioxotetracosanoic acid;2-[3-oxobutyl(20-oxohenicosanoyl)amino]acetic acid;(2R,7R)-4-oxo-2-(3-oxobutyl)-7-[2-oxo-2-[4-[(20-oxohenicosanoylamino)methyl]cyclohexyl]ethyl]octanedioic acid?

The canonical SMILES for (2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4,23-dioxotetracosanoic acid;2-[3-oxobutyl(20-oxohenicosanoyl)amino]acetic acid;(2R,7R)-4-oxo-2-(3-oxobutyl)-7-[2-oxo-2-[4-[(20-oxohenicosanoylamino)methyl]cyclohexyl]ethyl]octanedioic acid is CC(=O)CCCCCCCCCCCCCCCCCCC(=O)C[C@@H](CCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)C[C@@H](CCC(C)=O)C(=O)O)C(=O)O.CC(=O)CCCCCCCCCCCCCCCCCCC(=O)N(CCC(C)=O)CC(=O)O.CC(=O)CCCCCCCCCCCCCCCCCCC(=O)NCC1CCC(C(=O)C[C@@H](CCC(=O)C[C@@H](CCC(C)=O)C(=O)O)C(=O)O)CC1.

What is the InChIKey of (2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4,23-dioxotetracosanoic acid;2-[3-oxobutyl(20-oxohenicosanoyl)amino]acetic acid;(2R,7R)-4-oxo-2-(3-oxobutyl)-7-[2-oxo-2-[4-[(20-oxohenicosanoylamino)methyl]cyclohexyl]ethyl]octanedioic acid?

The InChIKey is ZLOIXQBOEZHLSO-FMGLQRNZSA-N. The full InChI is InChI=1S/C47H81NO14.C42H71NO9.C27H49NO5/c1-38(49)20-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21-42(51)34-41(47(57)58)25-26-45(54)48-27-29-60-31-33-61-36-43(52)22-19-28-59-30-32-62-37-44(53)35-40(46(55)56)24-23-39(2)50;1-32(44)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-40(48)43-31-34-22-25-35(26-23-34)39(47)30-37(42(51)52)27-28-38(46)29-36(41(49)50)24-21-33(2)45;1-24(29)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26(31)28(23-27(32)33)22-21-25(2)30/h40-41H,3-37H2,1-2H3,(H,48,54)(H,55,56)(H,57,58);34-37H,3-31H2,1-2H3,(H,43,48)(H,49,50)(H,51,52);3-23H2,1-2H3,(H,32,33)/t40-,41-;34?,35?,36-,37-;/m11./s1.

What are the key properties of (2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4,23-dioxotetracosanoic acid;2-[3-oxobutyl(20-oxohenicosanoyl)amino]acetic acid;(2R,7R)-4-oxo-2-(3-oxobutyl)-7-[2-oxo-2-[4-[(20-oxohenicosanoylamino)methyl]cyclohexyl]ethyl]octanedioic acid?

Where does this data come from?

All data for (2R)-2-[3-[2-[2-[5-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4,23-dioxotetracosanoic acid;2-[3-oxobutyl(20-oxohenicosanoyl)amino]acetic acid;(2R,7R)-4-oxo-2-(3-oxobutyl)-7-[2-oxo-2-[4-[(20-oxohenicosanoylamino)methyl]cyclohexyl]ethyl]octanedioic acid is sourced from PubChem (CID 162153876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).