18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

C29H50N2O9 — CID 88946725

IUPAC18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESCC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C29H50N2O9/c1-22(32)18-19-23(28(37)38)31-26(34)21-20-24(29(39)40)30-25(33)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-27(35)36/h23-24H,2-21H2,1H3,(H,30,33)(H,31,34)(H,35,36)(H,37,38)(H,39,40)/t23-,24-/m0/s1
InChIKeyPLTIWYFHBBNARJ-ZEQRLZLVSA-N
MW570.72 g/mol
LogP4.60
Rot. Bonds27

About 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 88946725) has the molecular formula C29H50N2O9 and a molecular weight of 570.72 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
PubChem CID88946725
Molecular FormulaC29H50N2O9
Molecular Weight570.72 g/mol
Exact Mass570.35
IUPAC Name18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESCC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C29H50N2O9/c1-22(32)18-19-23(28(37)38)31-26(34)21-20-24(29(39)40)30-25(33)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-27(35)36/h23-24H,2-21H2,1H3,(H,30,33)(H,31,34)(H,35,36)(H,37,38)(H,39,40)/t23-,24-/m0/s1
InChIKeyPLTIWYFHBBNARJ-ZEQRLZLVSA-N
XLogP4.60
TPSA187.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.72
LogP ≤ 54.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid
CID 129288276
18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 138721343
2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid
CID 164977488
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
(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
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 129026855
14-oxo-14-[[(2R)-5-oxohexan-2-yl]amino]tetradecanoic acid
CID 129234537
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-iodo-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387749
18-[[(1S)-1-carboxy-4-oxo-4-(propan-2-ylamino)butyl]amino]-18-oxooctadecanoic acid;methanethioic S-acid
CID 171814319
14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 123780808

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 88946725) is 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is CC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The InChIKey is PLTIWYFHBBNARJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H50N2O9/c1-22(32)18-19-23(28(37)38)31-26(34)21-20-24(29(39)40)30-25(33)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-27(35)36/h23-24H,2-21H2,1H3,(H,30,33)(H,31,34)(H,35,36)(H,37,38)(H,39,40)/t23-,24-/m0/s1.
What are the key properties of 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 570.72 g/mol, XLogP of 4.60, 27 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 88946725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).