3-hydroxy-N-[3-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide

C16H22N4O6S2 — CID 132943201

IUPAC3-hydroxy-N-[3-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide
SMILESO=C(CS)NC(CO)C(=O)Nc1cccc(NC(=O)C(CO)NC(=O)CS)c1
InChIInChI=1S/C16H22N4O6S2/c21-5-11(19-13(23)7-27)15(25)17-9-2-1-3-10(4-9)18-16(26)12(6-22)20-14(24)8-28/h1-4,11-12,21-22,27-28H,5-8H2,(H,17,25)(H,18,26)(H,19,23)(H,20,24)
InChIKeyZYDIVGYURBPXCT-UHFFFAOYSA-N
MW430.51 g/mol
LogP-1.62
Rot. Bonds10

About 3-hydroxy-N-[3-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide

3-hydroxy-N-[3-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide (PubChem CID 132943201) has the molecular formula C16H22N4O6S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-hydroxy-N-[3-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide.

Molecular Properties

Compound Name3-hydroxy-N-[3-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide
PubChem CID132943201
Molecular FormulaC16H22N4O6S2
Molecular Weight430.51 g/mol
Exact Mass430.10
IUPAC Name3-hydroxy-N-[3-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide
SMILESO=C(CS)NC(CO)C(=O)Nc1cccc(NC(=O)C(CO)NC(=O)CS)c1
InChIInChI=1S/C16H22N4O6S2/c21-5-11(19-13(23)7-27)15(25)17-9-2-1-3-10(4-9)18-16(26)12(6-22)20-14(24)8-28/h1-4,11-12,21-22,27-28H,5-8H2,(H,17,25)(H,18,26)(H,19,23)(H,20,24)
InChIKeyZYDIVGYURBPXCT-UHFFFAOYSA-N
XLogP-1.62
TPSA156.86 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 5-1.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 132943204
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CID 172713151
N-(3-acetamidophenyl)-2-sulfanylacetamide
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4-methyl-2-(3-methylbutanoylamino)-N-[3-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]pentanamide
CID 74926917
(2S)-3-hydroxy-N-(3-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanamide
CID 6724234
N-(3-anilinophenyl)-2-sulfanylacetamide
CID 164884048
tert-butyl N-[3-hydroxy-1-(3-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 22501705
2,2-dichloro-N-[3-[(2,2-dichloroacetyl)amino]phenyl]acetamide
CID 840731
2-acetamido-N-(3-ethylphenyl)-3-sulfanylpropanamide
CID 107769022
N-[(2S)-3-hydroxy-1-(3-methoxyanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 6724691
3,3-dimethyl-N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 39130919
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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[3-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide?
The IUPAC name of 3-hydroxy-N-[3-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide (CID 132943201) is 3-hydroxy-N-[3-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide.
What is the SMILES notation for 3-hydroxy-N-[3-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide?
The canonical SMILES for 3-hydroxy-N-[3-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide is O=C(CS)NC(CO)C(=O)Nc1cccc(NC(=O)C(CO)NC(=O)CS)c1.
What is the InChIKey of 3-hydroxy-N-[3-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide?
The InChIKey is ZYDIVGYURBPXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O6S2/c21-5-11(19-13(23)7-27)15(25)17-9-2-1-3-10(4-9)18-16(26)12(6-22)20-14(24)8-28/h1-4,11-12,21-22,27-28H,5-8H2,(H,17,25)(H,18,26)(H,19,23)(H,20,24).
What are the key properties of 3-hydroxy-N-[3-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide?
3-hydroxy-N-[3-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide has a molecular weight of 430.51 g/mol, XLogP of -1.62, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[3-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide is sourced from PubChem (CID 132943201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).