N-(aminomethyl)-3-[3-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoylamino]propanamide

C11H18N4O5S — CID 160684279

IUPACN-(aminomethyl)-3-[3-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoylamino]propanamide
SMILESNCNC(=O)CCNC(=O)CCSC1CC(=O)N(O)C1=O
InChIInChI=1S/C11H18N4O5S/c12-6-14-8(16)1-3-13-9(17)2-4-21-7-5-10(18)15(20)11(7)19/h7,20H,1-6,12H2,(H,13,17)(H,14,16)
InChIKeyRONZNCWJLBWIFR-UHFFFAOYSA-N
MW318.36 g/mol
LogP-1.83
Rot. Bonds8

About N-(aminomethyl)-3-[3-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoylamino]propanamide

N-(aminomethyl)-3-[3-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoylamino]propanamide (PubChem CID 160684279) has the molecular formula C11H18N4O5S and a molecular weight of 318.36 g/mol. Its IUPAC name is N-(aminomethyl)-3-[3-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoylamino]propanamide.

Molecular Properties

Compound NameN-(aminomethyl)-3-[3-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoylamino]propanamide
PubChem CID160684279
Molecular FormulaC11H18N4O5S
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC NameN-(aminomethyl)-3-[3-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoylamino]propanamide
SMILESNCNC(=O)CCNC(=O)CCSC1CC(=O)N(O)C1=O
InChIInChI=1S/C11H18N4O5S/c12-6-14-8(16)1-3-13-9(17)2-4-21-7-5-10(18)15(20)11(7)19/h7,20H,1-6,12H2,(H,13,17)(H,14,16)
InChIKeyRONZNCWJLBWIFR-UHFFFAOYSA-N
XLogP-1.83
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 89469249
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide
CID 171560856
3-[[3-(aminomethylamino)-3-oxopropyl]amino]-N-propylpropanamide
CID 155228791
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane
CID 145127902
3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide
CID 158910983
N-cyclopropyl-3-[1-[2-(methylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 171560807
6-[3-[2-(5-aminopentylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl fluoride
CID 154975677
N-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
CID 126556143
3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-ethoxy-3-methylbutyl)propanamide
CID 126672402
N-[3-(aminomethoxy)-3-methylbutyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 130471010

Frequently Asked Questions

What is the IUPAC name of N-(aminomethyl)-3-[3-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoylamino]propanamide?
The IUPAC name of N-(aminomethyl)-3-[3-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoylamino]propanamide (CID 160684279) is N-(aminomethyl)-3-[3-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoylamino]propanamide.
What is the SMILES notation for N-(aminomethyl)-3-[3-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoylamino]propanamide?
The canonical SMILES for N-(aminomethyl)-3-[3-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoylamino]propanamide is NCNC(=O)CCNC(=O)CCSC1CC(=O)N(O)C1=O.
What is the InChIKey of N-(aminomethyl)-3-[3-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoylamino]propanamide?
The InChIKey is RONZNCWJLBWIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O5S/c12-6-14-8(16)1-3-13-9(17)2-4-21-7-5-10(18)15(20)11(7)19/h7,20H,1-6,12H2,(H,13,17)(H,14,16).
What are the key properties of N-(aminomethyl)-3-[3-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoylamino]propanamide?
N-(aminomethyl)-3-[3-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoylamino]propanamide has a molecular weight of 318.36 g/mol, XLogP of -1.83, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethyl)-3-[3-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoylamino]propanamide is sourced from PubChem (CID 160684279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).