3-[[(5S)-5-carboxyhexyl]carbamoyl]-5-(18-carboxy-2-oxooctadecyl)benzoic acid

C34H53NO8 — CID 58079482

IUPAC3-[[(5S)-5-carboxyhexyl]carbamoyl]-5-(18-carboxy-2-oxooctadecyl)benzoic acid
SMILESC[C@@H](CCCCNC(=O)c1cc(CC(=O)CCCCCCCCCCCCCCCCC(=O)O)cc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C34H53NO8/c1-26(33(40)41)18-16-17-21-35-32(39)28-22-27(23-29(25-28)34(42)43)24-30(36)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-31(37)38/h22-23,25-26H,2-21,24H2,1H3,(H,35,39)(H,37,38)(H,40,41)(H,42,43)/t26-/m0/s1
InChIKeyHZSUMLQYJBFYPH-SANMLTNESA-N
MW603.80 g/mol
LogP7.44
Rot. Bonds27

About 3-[[(5S)-5-carboxyhexyl]carbamoyl]-5-(18-carboxy-2-oxooctadecyl)benzoic acid

3-[[(5S)-5-carboxyhexyl]carbamoyl]-5-(18-carboxy-2-oxooctadecyl)benzoic acid (PubChem CID 58079482) has the molecular formula C34H53NO8 and a molecular weight of 603.80 g/mol. Its IUPAC name is 3-[[(5S)-5-carboxyhexyl]carbamoyl]-5-(18-carboxy-2-oxooctadecyl)benzoic acid.

Molecular Properties

Compound Name3-[[(5S)-5-carboxyhexyl]carbamoyl]-5-(18-carboxy-2-oxooctadecyl)benzoic acid
PubChem CID58079482
Molecular FormulaC34H53NO8
Molecular Weight603.80 g/mol
Exact Mass603.38
IUPAC Name3-[[(5S)-5-carboxyhexyl]carbamoyl]-5-(18-carboxy-2-oxooctadecyl)benzoic acid
SMILESC[C@@H](CCCCNC(=O)c1cc(CC(=O)CCCCCCCCCCCCCCCCC(=O)O)cc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C34H53NO8/c1-26(33(40)41)18-16-17-21-35-32(39)28-22-27(23-29(25-28)34(42)43)24-30(36)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-31(37)38/h22-23,25-26H,2-21,24H2,1H3,(H,35,39)(H,37,38)(H,40,41)(H,42,43)/t26-/m0/s1
InChIKeyHZSUMLQYJBFYPH-SANMLTNESA-N
XLogP7.44
TPSA158.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.80
LogP ≤ 57.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
(2S)-6-[16-[(3,5-diboronobenzoyl)amino]hexadecanoylamino]-2-methylhexanoic acid;molecular hydrogen
CID 158431849
2-methylhenicosanedioic acid
CID 21286141
5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid
CID 107971700
2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid
CID 104682373
(19R,24R)-27-[[(5S)-5-carboxyhexyl]amino]-17,22,27-trioxoheptacosane-1,19,24-tricarboxylic acid;tris((methyldisulfanyl)methane)
CID 157217653
6-[[4-[(2-methylpropanoylamino)methyl]benzoyl]amino]hexanoic acid
CID 39186918
20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid
CID 148745233
(2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxopentacosanedioic acid;tris((methyldisulfanyl)methane)
CID 159251298
5-[(3-chloro-5-methylbenzoyl)amino]-2-methylpentanoic acid
CID 113440696
5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid
CID 104682792
2-methyl-5-[(5-methylfuran-3-carbonyl)amino]pentanoic acid
CID 114819196

Frequently Asked Questions

What is the IUPAC name of 3-[[(5S)-5-carboxyhexyl]carbamoyl]-5-(18-carboxy-2-oxooctadecyl)benzoic acid?
The IUPAC name of 3-[[(5S)-5-carboxyhexyl]carbamoyl]-5-(18-carboxy-2-oxooctadecyl)benzoic acid (CID 58079482) is 3-[[(5S)-5-carboxyhexyl]carbamoyl]-5-(18-carboxy-2-oxooctadecyl)benzoic acid.
What is the SMILES notation for 3-[[(5S)-5-carboxyhexyl]carbamoyl]-5-(18-carboxy-2-oxooctadecyl)benzoic acid?
The canonical SMILES for 3-[[(5S)-5-carboxyhexyl]carbamoyl]-5-(18-carboxy-2-oxooctadecyl)benzoic acid is C[C@@H](CCCCNC(=O)c1cc(CC(=O)CCCCCCCCCCCCCCCCC(=O)O)cc(C(=O)O)c1)C(=O)O.
What is the InChIKey of 3-[[(5S)-5-carboxyhexyl]carbamoyl]-5-(18-carboxy-2-oxooctadecyl)benzoic acid?
The InChIKey is HZSUMLQYJBFYPH-SANMLTNESA-N. The full InChI is InChI=1S/C34H53NO8/c1-26(33(40)41)18-16-17-21-35-32(39)28-22-27(23-29(25-28)34(42)43)24-30(36)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-31(37)38/h22-23,25-26H,2-21,24H2,1H3,(H,35,39)(H,37,38)(H,40,41)(H,42,43)/t26-/m0/s1.
What are the key properties of 3-[[(5S)-5-carboxyhexyl]carbamoyl]-5-(18-carboxy-2-oxooctadecyl)benzoic acid?
3-[[(5S)-5-carboxyhexyl]carbamoyl]-5-(18-carboxy-2-oxooctadecyl)benzoic acid has a molecular weight of 603.80 g/mol, XLogP of 7.44, 27 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S)-5-carboxyhexyl]carbamoyl]-5-(18-carboxy-2-oxooctadecyl)benzoic acid is sourced from PubChem (CID 58079482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).