18-[[5-carboxy-5-(phosphanylamino)pentyl]amino]-18-oxooctadecanoic acid;methanethiol;(methyldisulfanyl)methane

C27H57N2O5PS3 — CID 143864291

IUPAC18-[[5-carboxy-5-(phosphanylamino)pentyl]amino]-18-oxooctadecanoic acid;methanethiol;(methyldisulfanyl)methane
SMILESCS.CSSC.O=C(O)CCCCCCCCCCCCCCCCC(=O)NCCCCC(NP)C(=O)O
InChIInChI=1S/C24H47N2O5P.C2H6S2.CH4S/c27-22(25-20-16-15-17-21(26-32)24(30)31)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23(28)29;1-3-4-2;1-2/h21,26H,1-20,32H2,(H,25,27)(H,28,29)(H,30,31);1-2H3;2H,1H3
InChIKeySWHZNUZDAWGCBX-UHFFFAOYSA-N
MW616.94 g/mol
LogP7.61
Rot. Bonds25

About 18-[[5-carboxy-5-(phosphanylamino)pentyl]amino]-18-oxooctadecanoic acid;methanethiol;(methyldisulfanyl)methane

18-[[5-carboxy-5-(phosphanylamino)pentyl]amino]-18-oxooctadecanoic acid;methanethiol;(methyldisulfanyl)methane (PubChem CID 143864291) has the molecular formula C27H57N2O5PS3 and a molecular weight of 616.94 g/mol. Its IUPAC name is 18-[[5-carboxy-5-(phosphanylamino)pentyl]amino]-18-oxooctadecanoic acid;methanethiol;(methyldisulfanyl)methane.

Molecular Properties

Compound Name18-[[5-carboxy-5-(phosphanylamino)pentyl]amino]-18-oxooctadecanoic acid;methanethiol;(methyldisulfanyl)methane
PubChem CID143864291
Molecular FormulaC27H57N2O5PS3
Molecular Weight616.94 g/mol
Exact Mass616.32
IUPAC Name18-[[5-carboxy-5-(phosphanylamino)pentyl]amino]-18-oxooctadecanoic acid;methanethiol;(methyldisulfanyl)methane
SMILESCS.CSSC.O=C(O)CCCCCCCCCCCCCCCCC(=O)NCCCCC(NP)C(=O)O
InChIInChI=1S/C24H47N2O5P.C2H6S2.CH4S/c27-22(25-20-16-15-17-21(26-32)24(30)31)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23(28)29;1-3-4-2;1-2/h21,26H,1-20,32H2,(H,25,27)(H,28,29)(H,30,31);1-2H3;2H,1H3
InChIKeySWHZNUZDAWGCBX-UHFFFAOYSA-N
XLogP7.61
TPSA115.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.94
LogP ≤ 57.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 18-[[5-carboxy-5-(phosphanylamino)pentyl]amino]-18-oxooctadecanoic acid;methanethiol;(methyldisulfanyl)methane with MolForge

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Related Compounds

18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946729
18-[[(1S)-1-carboxy-4-[[4-[[4-[[4-[[4-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946667
18-[[(1S)-1-carboxy-4-oxo-4-[[6-oxo-5-(phosphanylamino)hexyl]amino]butyl]amino]-18-oxooctadecanoic acid;ethane;(methyldisulfanyl)methane;methylsulfanylmethane
CID 143864311
(2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxopentacosanedioic acid;tris((methyldisulfanyl)methane)
CID 159251298
20-[[(5S)-5-carboxy-5-hydrazinylpentyl]amino]-20-oxoicosanoic acid
CID 118266936
18-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-18-oxooctadecanoic acid
CID 138731438
tris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid
CID 161457530
(19R,24R)-27-[[(5S)-5-carboxyhexyl]amino]-17,22,27-trioxoheptacosane-1,19,24-tricarboxylic acid;tris((methyldisulfanyl)methane)
CID 157217653
(2R,7S)-2-[3-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-3-oxopropyl]-7-[[(4R,9S)-4,9-dicarboxy-9-(13-carboxytridecanoylamino)-6-oxononanoyl]amino]-4-oxooctanedioic acid;hydroxylamine;methane;(methyldisulfanyl)-[(methyldisulfanyl)methyldisulfanyl]methane;hydrofluoride
CID 162005743
(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
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
16-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118070991

Frequently Asked Questions

What is the IUPAC name of 18-[[5-carboxy-5-(phosphanylamino)pentyl]amino]-18-oxooctadecanoic acid;methanethiol;(methyldisulfanyl)methane?
The IUPAC name of 18-[[5-carboxy-5-(phosphanylamino)pentyl]amino]-18-oxooctadecanoic acid;methanethiol;(methyldisulfanyl)methane (CID 143864291) is 18-[[5-carboxy-5-(phosphanylamino)pentyl]amino]-18-oxooctadecanoic acid;methanethiol;(methyldisulfanyl)methane.
What is the SMILES notation for 18-[[5-carboxy-5-(phosphanylamino)pentyl]amino]-18-oxooctadecanoic acid;methanethiol;(methyldisulfanyl)methane?
The canonical SMILES for 18-[[5-carboxy-5-(phosphanylamino)pentyl]amino]-18-oxooctadecanoic acid;methanethiol;(methyldisulfanyl)methane is CS.CSSC.O=C(O)CCCCCCCCCCCCCCCCC(=O)NCCCCC(NP)C(=O)O.
What is the InChIKey of 18-[[5-carboxy-5-(phosphanylamino)pentyl]amino]-18-oxooctadecanoic acid;methanethiol;(methyldisulfanyl)methane?
The InChIKey is SWHZNUZDAWGCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N2O5P.C2H6S2.CH4S/c27-22(25-20-16-15-17-21(26-32)24(30)31)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-23(28)29;1-3-4-2;1-2/h21,26H,1-20,32H2,(H,25,27)(H,28,29)(H,30,31);1-2H3;2H,1H3.
What are the key properties of 18-[[5-carboxy-5-(phosphanylamino)pentyl]amino]-18-oxooctadecanoic acid;methanethiol;(methyldisulfanyl)methane?
18-[[5-carboxy-5-(phosphanylamino)pentyl]amino]-18-oxooctadecanoic acid;methanethiol;(methyldisulfanyl)methane has a molecular weight of 616.94 g/mol, XLogP of 7.61, 25 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[5-carboxy-5-(phosphanylamino)pentyl]amino]-18-oxooctadecanoic acid;methanethiol;(methyldisulfanyl)methane is sourced from PubChem (CID 143864291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).