2-[3-[4-formamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate

C19H31N3O5S — CID 58875509

IUPAC2-[3-[4-formamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)CCSCC(CC(C)NC=O)N1CCCC1=O
InChIInChI=1S/C19H31N3O5S/c1-14(2)19(26)27-9-7-20-17(24)6-10-28-12-16(11-15(3)21-13-23)22-8-4-5-18(22)25/h13,15-16H,1,4-12H2,2-3H3,(H,20,24)(H,21,23)
InChIKeyOUWPXXACPFETAP-UHFFFAOYSA-N
MW413.54 g/mol
LogP0.86
Rot. Bonds14

About 2-[3-[4-formamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate

2-[3-[4-formamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate (PubChem CID 58875509) has the molecular formula C19H31N3O5S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[3-[4-formamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-[4-formamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate
PubChem CID58875509
Molecular FormulaC19H31N3O5S
Molecular Weight413.54 g/mol
Exact Mass413.20
IUPAC Name2-[3-[4-formamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)CCSCC(CC(C)NC=O)N1CCCC1=O
InChIInChI=1S/C19H31N3O5S/c1-14(2)19(26)27-9-7-20-17(24)6-10-28-12-16(11-15(3)21-13-23)22-8-4-5-18(22)25/h13,15-16H,1,4-12H2,2-3H3,(H,20,24)(H,21,23)
InChIKeyOUWPXXACPFETAP-UHFFFAOYSA-N
XLogP0.86
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-formamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-[4-formamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate (CID 58875509) is 2-[3-[4-formamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-[4-formamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-[4-formamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)CCSCC(CC(C)NC=O)N1CCCC1=O.
What is the InChIKey of 2-[3-[4-formamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is OUWPXXACPFETAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O5S/c1-14(2)19(26)27-9-7-20-17(24)6-10-28-12-16(11-15(3)21-13-23)22-8-4-5-18(22)25/h13,15-16H,1,4-12H2,2-3H3,(H,20,24)(H,21,23).
What are the key properties of 2-[3-[4-formamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate?
2-[3-[4-formamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 413.54 g/mol, XLogP of 0.86, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-formamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 58875509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).