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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Related Compounds

N-[2-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylethyl]-2-methylprop-2-enamide
CID 58875518
2-prop-2-enoyloxyethyl 3-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoate
CID 58875512
2-[3-(2-carbamoyl-4-formamidopentyl)sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate
CID 58875549
2-[3-[4-methylidene-7-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-[[3-[2-(2-methylprop-2-enoyloxy)ethylamino]-3-oxopropyl]sulfanylmethyl]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]-7-oxoheptyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate
CID 89183581
2-[2-[3-(2-oxopyrrolidin-1-yl)pent-3-en-2-ylsulfanyl]propanoylamino]ethyl 2-methylprop-2-enoate
CID 89003596
N-[2-[4-acetamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylethyl]-4-ethenylbenzamide
CID 58875500
2-[3-[[1-amino-2,2,3,3-tetramethyl-4-(2-oxopyrrolidin-1-yl)hex-4-enylidene]amino]propanoylamino]ethyl 2-methylprop-2-enoate
CID 89256551
molecular hydrogen;2-[(2-oxoazocane-1-carbonyl)amino]ethyl 2-methylprop-2-enoate
CID 145345564
2-[2-[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propyl]sulfanylethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 89211760
methyl acetate;1-(2-oxopyrrolidin-1-yl)ethyl prop-2-enoate
CID 145448652
2-[[(Z)-octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate
CID 132559697
3-(5-aminopentanoylamino)propyl 2-methylprop-2-enoate
CID 118143712

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).