2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid

C32H55NO9 — CID 164977488

IUPAC2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid
SMILESCC(=O)CCC(NC(=O)CCC(CC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C32H55NO9/c1-25(34)20-22-28(32(41)42)33-29(36)23-21-26(31(39)40)24-27(35)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-30(37)38/h26,28H,2-24H2,1H3,(H,33,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyDZNLFOYAFPDNQZ-UHFFFAOYSA-N
MW597.79 g/mol
LogP6.47
Rot. Bonds30

About 2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid

2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid (PubChem CID 164977488) has the molecular formula C32H55NO9 and a molecular weight of 597.79 g/mol. Its IUPAC name is 2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid.

Molecular Properties

Compound Name2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid
PubChem CID164977488
Molecular FormulaC32H55NO9
Molecular Weight597.79 g/mol
Exact Mass597.39
IUPAC Name2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid
SMILESCC(=O)CCC(NC(=O)CCC(CC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C32H55NO9/c1-25(34)20-22-28(32(41)42)33-29(36)23-21-26(31(39)40)24-27(35)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-30(37)38/h26,28H,2-24H2,1H3,(H,33,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyDZNLFOYAFPDNQZ-UHFFFAOYSA-N
XLogP6.47
TPSA175.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.79
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(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
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
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946725
(2R,7S)-7-acetamido-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
CID 158843052
(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
(2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid
CID 147169147
20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid
CID 129288276
(2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(15-carboxypentadecanoylamino)-4-oxooctanedioic acid;molecular hydrogen
CID 159728248
18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 138721343
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
(2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-carboxyhexyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(17-carboxyheptadecanoylamino)-4-oxooctanedioic acid;tris((methyldisulfanyl)methane)
CID 161446209
7-[[9-carboxy-4-formyl-9-(methylamino)-6-oxononanoyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid
CID 160688660

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid?
The IUPAC name of 2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid (CID 164977488) is 2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid.
What is the SMILES notation for 2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid?
The canonical SMILES for 2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid is CC(=O)CCC(NC(=O)CCC(CC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid?
The InChIKey is DZNLFOYAFPDNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55NO9/c1-25(34)20-22-28(32(41)42)33-29(36)23-21-26(31(39)40)24-27(35)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-30(37)38/h26,28H,2-24H2,1H3,(H,33,36)(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid?
2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid has a molecular weight of 597.79 g/mol, XLogP of 6.47, 30 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid is sourced from PubChem (CID 164977488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).