2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide

C18H30N4O7S — CID 90953222

IUPAC2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide
SMILESCCOCCNC(=O)C(CSc1cc(O)n(CCC(=O)NCCO)c1O)NC(C)=O
InChIInChI=1S/C18H30N4O7S/c1-3-29-9-6-20-17(27)13(21-12(2)24)11-30-14-10-16(26)22(18(14)28)7-4-15(25)19-5-8-23/h10,13,23,26,28H,3-9,11H2,1-2H3,(H,19,25)(H,20,27)(H,21,24)
InChIKeyXMBYKRTXJDDIJE-UHFFFAOYSA-N
MW446.53 g/mol
LogP-0.85
Rot. Bonds14

About 2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide

2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide (PubChem CID 90953222) has the molecular formula C18H30N4O7S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide.

Molecular Properties

Compound Name2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide
PubChem CID90953222
Molecular FormulaC18H30N4O7S
Molecular Weight446.53 g/mol
Exact Mass446.18
IUPAC Name2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide
SMILESCCOCCNC(=O)C(CSc1cc(O)n(CCC(=O)NCCO)c1O)NC(C)=O
InChIInChI=1S/C18H30N4O7S/c1-3-29-9-6-20-17(27)13(21-12(2)24)11-30-14-10-16(26)22(18(14)28)7-4-15(25)19-5-8-23/h10,13,23,26,28H,3-9,11H2,1-2H3,(H,19,25)(H,20,27)(H,21,24)
InChIKeyXMBYKRTXJDDIJE-UHFFFAOYSA-N
XLogP-0.85
TPSA162.15 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 5-0.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-5-[[1-(carboxymethylamino)-3-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 57167259
6-amino-N-[2-[2-[3-[[1-[[1-amino-3-[1-(3-amino-3-oxopropyl)-2,5-dihydroxypyrrol-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-oxo-6-(propanoylamino)hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]-2-(propanoylamino)hexanamide
CID 90698794
3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide
CID 90741915
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(6-hydroxyhexyl)hexanamide
CID 90783319
3-[4-[1-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-N-(2-sulfanylethyl)propanamide
CID 90797268
3-(1-Hexa-2,4-dien-3-yl-2,5-dihydroxypyrrol-3-yl)sulfanyl-2-(2-oxopyrrolidin-1-yl)propanamide
CID 90850084
3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,6-trimethylheptan-2-yloxy)ethyl]propanamide
CID 90851548
3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylpropanamide
CID 90854204
3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]-N-[3-[3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-hydroxypropyl]propanamide
CID 90866067
2-aminooxy-N-[2-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)ethyl]acetamide
CID 90940309
N-[1-amino-6-[3-[3-(2,3-diamino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide
CID 90942628
4-(2,5-Dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one
CID 90970917

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide?
The IUPAC name of 2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide (CID 90953222) is 2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide.
What is the SMILES notation for 2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide?
The canonical SMILES for 2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide is CCOCCNC(=O)C(CSc1cc(O)n(CCC(=O)NCCO)c1O)NC(C)=O.
What is the InChIKey of 2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide?
The InChIKey is XMBYKRTXJDDIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O7S/c1-3-29-9-6-20-17(27)13(21-12(2)24)11-30-14-10-16(26)22(18(14)28)7-4-15(25)19-5-8-23/h10,13,23,26,28H,3-9,11H2,1-2H3,(H,19,25)(H,20,27)(H,21,24).
What are the key properties of 2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide?
2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide has a molecular weight of 446.53 g/mol, XLogP of -0.85, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide is sourced from PubChem (CID 90953222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).