4-[5-(dithian-4-yl)pentanoylamino]-5-oxo-5-(2-sulfoethylamino)pentanoic acid

C16H28N2O7S3 — CID 170392127

IUPAC4-[5-(dithian-4-yl)pentanoylamino]-5-oxo-5-(2-sulfoethylamino)pentanoic acid
SMILESO=C(O)CCC(NC(=O)CCCCC1CCSSC1)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C16H28N2O7S3/c19-14(4-2-1-3-12-7-9-26-27-11-12)18-13(5-6-15(20)21)16(22)17-8-10-28(23,24)25/h12-13H,1-11H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24,25)
InChIKeyYPHFYVAQTHLOQR-UHFFFAOYSA-N
MW456.61 g/mol
LogP1.30
Rot. Bonds13

About 4-[5-(dithian-4-yl)pentanoylamino]-5-oxo-5-(2-sulfoethylamino)pentanoic acid

4-[5-(dithian-4-yl)pentanoylamino]-5-oxo-5-(2-sulfoethylamino)pentanoic acid (PubChem CID 170392127) has the molecular formula C16H28N2O7S3 and a molecular weight of 456.61 g/mol. Its IUPAC name is 4-[5-(dithian-4-yl)pentanoylamino]-5-oxo-5-(2-sulfoethylamino)pentanoic acid.

Molecular Properties

Compound Name4-[5-(dithian-4-yl)pentanoylamino]-5-oxo-5-(2-sulfoethylamino)pentanoic acid
PubChem CID170392127
Molecular FormulaC16H28N2O7S3
Molecular Weight456.61 g/mol
Exact Mass456.11
IUPAC Name4-[5-(dithian-4-yl)pentanoylamino]-5-oxo-5-(2-sulfoethylamino)pentanoic acid
SMILESO=C(O)CCC(NC(=O)CCCCC1CCSSC1)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C16H28N2O7S3/c19-14(4-2-1-3-12-7-9-26-27-11-12)18-13(5-6-15(20)21)16(22)17-8-10-28(23,24)25/h12-13H,1-11H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24,25)
InChIKeyYPHFYVAQTHLOQR-UHFFFAOYSA-N
XLogP1.30
TPSA149.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 51.30
H-Bond Donors ≤ 54
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
2-[[(2S)-5-amino-2-(16-hydroxyhexadecanoylamino)pentanoyl]amino]ethanesulfonic acid
CID 141208586
4-[5-(dithiolan-3-yl)pentanoylamino]-7-methyl-5,8-dioxononanoic acid
CID 76762473
2-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]propanoyl]amino]pentanedioic acid
CID 130277525
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(2-sulfoethylamino)pentanoic acid
CID 164586503
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid
CID 91864609
2-(6-acetamidohexanoylamino)pentanedioic acid
CID 60830462
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
4-(dodecanoylamino)-5-(hydroxyamino)-5-oxopentanoic acid
CID 86196157
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986

Frequently Asked Questions

What is the IUPAC name of 4-[5-(dithian-4-yl)pentanoylamino]-5-oxo-5-(2-sulfoethylamino)pentanoic acid?
The IUPAC name of 4-[5-(dithian-4-yl)pentanoylamino]-5-oxo-5-(2-sulfoethylamino)pentanoic acid (CID 170392127) is 4-[5-(dithian-4-yl)pentanoylamino]-5-oxo-5-(2-sulfoethylamino)pentanoic acid.
What is the SMILES notation for 4-[5-(dithian-4-yl)pentanoylamino]-5-oxo-5-(2-sulfoethylamino)pentanoic acid?
The canonical SMILES for 4-[5-(dithian-4-yl)pentanoylamino]-5-oxo-5-(2-sulfoethylamino)pentanoic acid is O=C(O)CCC(NC(=O)CCCCC1CCSSC1)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 4-[5-(dithian-4-yl)pentanoylamino]-5-oxo-5-(2-sulfoethylamino)pentanoic acid?
The InChIKey is YPHFYVAQTHLOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O7S3/c19-14(4-2-1-3-12-7-9-26-27-11-12)18-13(5-6-15(20)21)16(22)17-8-10-28(23,24)25/h12-13H,1-11H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24,25).
What are the key properties of 4-[5-(dithian-4-yl)pentanoylamino]-5-oxo-5-(2-sulfoethylamino)pentanoic acid?
4-[5-(dithian-4-yl)pentanoylamino]-5-oxo-5-(2-sulfoethylamino)pentanoic acid has a molecular weight of 456.61 g/mol, XLogP of 1.30, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(dithian-4-yl)pentanoylamino]-5-oxo-5-(2-sulfoethylamino)pentanoic acid is sourced from PubChem (CID 170392127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).