2-[3-[[1-carboxy-4-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-6-oxoicosanedioic acid

C39H63N3O15 — CID 123283785

IUPAC2-[3-[[1-carboxy-4-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-6-oxoicosanedioic acid
SMILESCC(=O)CCC(NC(=O)CCC(NC(=O)CCC(NC(=O)CCC(CCCC(=O)CCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C39H63N3O15/c1-26(43)18-20-29(37(52)53)40-33(46)24-22-31(39(56)57)42-34(47)25-21-30(38(54)55)41-32(45)23-19-27(36(50)51)14-13-16-28(44)15-11-9-7-5-3-2-4-6-8-10-12-17-35(48)49/h27,29-31H,2-25H2,1H3,(H,40,46)(H,41,45)(H,42,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)
InChIKeyCHPXVPPYERCTGF-UHFFFAOYSA-N
MW813.94 g/mol
LogP4.00
Rot. Bonds37

About 2-[3-[[1-carboxy-4-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-6-oxoicosanedioic acid

2-[3-[[1-carboxy-4-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-6-oxoicosanedioic acid (PubChem CID 123283785) has the molecular formula C39H63N3O15 and a molecular weight of 813.94 g/mol. Its IUPAC name is 2-[3-[[1-carboxy-4-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-6-oxoicosanedioic acid.

Molecular Properties

Compound Name2-[3-[[1-carboxy-4-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-6-oxoicosanedioic acid
PubChem CID123283785
Molecular FormulaC39H63N3O15
Molecular Weight813.94 g/mol
Exact Mass813.43
IUPAC Name2-[3-[[1-carboxy-4-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-6-oxoicosanedioic acid
SMILESCC(=O)CCC(NC(=O)CCC(NC(=O)CCC(NC(=O)CCC(CCCC(=O)CCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C39H63N3O15/c1-26(43)18-20-29(37(52)53)40-33(46)24-22-31(39(56)57)42-34(47)25-21-30(38(54)55)41-32(45)23-19-27(36(50)51)14-13-16-28(44)15-11-9-7-5-3-2-4-6-8-10-12-17-35(48)49/h27,29-31H,2-25H2,1H3,(H,40,46)(H,41,45)(H,42,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)
InChIKeyCHPXVPPYERCTGF-UHFFFAOYSA-N
XLogP4.00
TPSA307.94 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.94
LogP ≤ 54.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[3-[[1-carboxy-4-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-6-oxoicosanedioic acid with MolForge

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Related Compounds

2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid
CID 164977488
(2R)-2-[3-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 89470049
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946725
20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid
CID 129288276
(2R,7S)-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid
CID 158691395
18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 138721343
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-7-ethoxy-4-oxoheptyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 158135994
18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 89403948
(2R,7S)-7-acetamido-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
CID 158843052
14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid
CID 157067449
18-[[(1S)-1-carboxy-4-oxo-4-(propan-2-ylamino)butyl]amino]-18-oxooctadecanoic acid;methanethioic S-acid
CID 171814319
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-carboxy-4-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-6-oxoicosanedioic acid?
The IUPAC name of 2-[3-[[1-carboxy-4-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-6-oxoicosanedioic acid (CID 123283785) is 2-[3-[[1-carboxy-4-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-6-oxoicosanedioic acid.
What is the SMILES notation for 2-[3-[[1-carboxy-4-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-6-oxoicosanedioic acid?
The canonical SMILES for 2-[3-[[1-carboxy-4-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-6-oxoicosanedioic acid is CC(=O)CCC(NC(=O)CCC(NC(=O)CCC(NC(=O)CCC(CCCC(=O)CCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[3-[[1-carboxy-4-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-6-oxoicosanedioic acid?
The InChIKey is CHPXVPPYERCTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H63N3O15/c1-26(43)18-20-29(37(52)53)40-33(46)24-22-31(39(56)57)42-34(47)25-21-30(38(54)55)41-32(45)23-19-27(36(50)51)14-13-16-28(44)15-11-9-7-5-3-2-4-6-8-10-12-17-35(48)49/h27,29-31H,2-25H2,1H3,(H,40,46)(H,41,45)(H,42,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57).
What are the key properties of 2-[3-[[1-carboxy-4-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-6-oxoicosanedioic acid?
2-[3-[[1-carboxy-4-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-6-oxoicosanedioic acid has a molecular weight of 813.94 g/mol, XLogP of 4.00, 37 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-carboxy-4-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-6-oxoicosanedioic acid is sourced from PubChem (CID 123283785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).