4-[[3-[3-(but-2-enylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]methyl]-N-methylcyclohexane-1-carboxamide

C20H31N3O4S — CID 91026268

IUPAC4-[[3-[3-(but-2-enylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
SMILESCC=CCNC(=O)CCSc1cc(O)n(CC2CCC(C(=O)NC)CC2)c1O
InChIInChI=1S/C20H31N3O4S/c1-3-4-10-22-17(24)9-11-28-16-12-18(25)23(20(16)27)13-14-5-7-15(8-6-14)19(26)21-2/h3-4,12,14-15,25,27H,5-11,13H2,1-2H3,(H,21,26)(H,22,24)
InChIKeyZSXNTMQUFAMWAL-UHFFFAOYSA-N
MW409.55 g/mol
LogP2.63
Rot. Bonds9

About 4-[[3-[3-(but-2-enylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]methyl]-N-methylcyclohexane-1-carboxamide

4-[[3-[3-(but-2-enylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]methyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 91026268) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is 4-[[3-[3-(but-2-enylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]methyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[3-[3-(but-2-enylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
PubChem CID91026268
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name4-[[3-[3-(but-2-enylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
SMILESCC=CCNC(=O)CCSc1cc(O)n(CC2CCC(C(=O)NC)CC2)c1O
InChIInChI=1S/C20H31N3O4S/c1-3-4-10-22-17(24)9-11-28-16-12-18(25)23(20(16)27)13-14-5-7-15(8-6-14)19(26)21-2/h3-4,12,14-15,25,27H,5-11,13H2,1-2H3,(H,21,26)(H,22,24)
InChIKeyZSXNTMQUFAMWAL-UHFFFAOYSA-N
XLogP2.63
TPSA103.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(but-2-enylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]methyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[3-[3-(but-2-enylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]methyl]-N-methylcyclohexane-1-carboxamide (CID 91026268) is 4-[[3-[3-(but-2-enylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]methyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[3-[3-(but-2-enylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]methyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[3-[3-(but-2-enylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]methyl]-N-methylcyclohexane-1-carboxamide is CC=CCNC(=O)CCSc1cc(O)n(CC2CCC(C(=O)NC)CC2)c1O.
What is the InChIKey of 4-[[3-[3-(but-2-enylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]methyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is ZSXNTMQUFAMWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-3-4-10-22-17(24)9-11-28-16-12-18(25)23(20(16)27)13-14-5-7-15(8-6-14)19(26)21-2/h3-4,12,14-15,25,27H,5-11,13H2,1-2H3,(H,21,26)(H,22,24).
What are the key properties of 4-[[3-[3-(but-2-enylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]methyl]-N-methylcyclohexane-1-carboxamide?
4-[[3-[3-(but-2-enylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]methyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 409.55 g/mol, XLogP of 2.63, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-(but-2-enylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]methyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 91026268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).