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

C16H26N4O7S — CID 91511130

IUPAC2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-hydroxyethyl)propanamide
SMILESCC(=O)NC(CSc1cc(O)n(CCC(=O)NCCO)c1O)C(=O)NCCO
InChIInChI=1S/C16H26N4O7S/c1-10(23)19-11(15(26)18-4-7-22)9-28-12-8-14(25)20(16(12)27)5-2-13(24)17-3-6-21/h8,11,21-22,25,27H,2-7,9H2,1H3,(H,17,24)(H,18,26)(H,19,23)
InChIKeyANRJVFYXFHAVGA-UHFFFAOYSA-N
MW418.47 g/mol
LogP-1.90
Rot. Bonds12

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

2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-hydroxyethyl)propanamide (PubChem CID 91511130) has the molecular formula C16H26N4O7S and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-hydroxyethyl)propanamide.

Molecular Properties

Compound Name2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-hydroxyethyl)propanamide
PubChem CID91511130
Molecular FormulaC16H26N4O7S
Molecular Weight418.47 g/mol
Exact Mass418.15
IUPAC Name2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-hydroxyethyl)propanamide
SMILESCC(=O)NC(CSc1cc(O)n(CCC(=O)NCCO)c1O)C(=O)NCCO
InChIInChI=1S/C16H26N4O7S/c1-10(23)19-11(15(26)18-4-7-22)9-28-12-8-14(25)20(16(12)27)5-2-13(24)17-3-6-21/h8,11,21-22,25,27H,2-7,9H2,1H3,(H,17,24)(H,18,26)(H,19,23)
InChIKeyANRJVFYXFHAVGA-UHFFFAOYSA-N
XLogP-1.90
TPSA173.15 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 5-1.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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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-hydroxyethyl)propanamide?
The IUPAC name of 2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-hydroxyethyl)propanamide (CID 91511130) is 2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-hydroxyethyl)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-hydroxyethyl)propanamide?
The canonical SMILES for 2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-hydroxyethyl)propanamide is CC(=O)NC(CSc1cc(O)n(CCC(=O)NCCO)c1O)C(=O)NCCO.
What is the InChIKey of 2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-hydroxyethyl)propanamide?
The InChIKey is ANRJVFYXFHAVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O7S/c1-10(23)19-11(15(26)18-4-7-22)9-28-12-8-14(25)20(16(12)27)5-2-13(24)17-3-6-21/h8,11,21-22,25,27H,2-7,9H2,1H3,(H,17,24)(H,18,26)(H,19,23).
What are the key properties of 2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-hydroxyethyl)propanamide?
2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-hydroxyethyl)propanamide has a molecular weight of 418.47 g/mol, XLogP of -1.90, 12 rotatable bonds, 7 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-hydroxyethyl)propanamide is sourced from PubChem (CID 91511130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).