N-methyl-3-[10-[3-(methylamino)-3-oxopropyl]-8,11-dioxo-1,2,4,5-tetrathia-9,10-diazacyclotridec-9-yl]propanamide

C15H26N4O4S4 — CID 157078833

IUPACN-methyl-3-[10-[3-(methylamino)-3-oxopropyl]-8,11-dioxo-1,2,4,5-tetrathia-9,10-diazacyclotridec-9-yl]propanamide
SMILESCNC(=O)CCN1C(=O)CCSSCSSCCC(=O)N1CCC(=O)NC
InChIInChI=1S/C15H26N4O4S4/c1-16-12(20)3-7-18-14(22)5-9-24-26-11-27-25-10-6-15(23)19(18)8-4-13(21)17-2/h3-11H2,1-2H3,(H,16,20)(H,17,21)
InChIKeyGPMLVXFZJDNLBQ-UHFFFAOYSA-N
MW454.67 g/mol
LogP1.34
Rot. Bonds6

About N-methyl-3-[10-[3-(methylamino)-3-oxopropyl]-8,11-dioxo-1,2,4,5-tetrathia-9,10-diazacyclotridec-9-yl]propanamide

N-methyl-3-[10-[3-(methylamino)-3-oxopropyl]-8,11-dioxo-1,2,4,5-tetrathia-9,10-diazacyclotridec-9-yl]propanamide (PubChem CID 157078833) has the molecular formula C15H26N4O4S4 and a molecular weight of 454.67 g/mol. Its IUPAC name is N-methyl-3-[10-[3-(methylamino)-3-oxopropyl]-8,11-dioxo-1,2,4,5-tetrathia-9,10-diazacyclotridec-9-yl]propanamide.

Molecular Properties

Compound NameN-methyl-3-[10-[3-(methylamino)-3-oxopropyl]-8,11-dioxo-1,2,4,5-tetrathia-9,10-diazacyclotridec-9-yl]propanamide
PubChem CID157078833
Molecular FormulaC15H26N4O4S4
Molecular Weight454.67 g/mol
Exact Mass454.08
IUPAC NameN-methyl-3-[10-[3-(methylamino)-3-oxopropyl]-8,11-dioxo-1,2,4,5-tetrathia-9,10-diazacyclotridec-9-yl]propanamide
SMILESCNC(=O)CCN1C(=O)CCSSCSSCCC(=O)N1CCC(=O)NC
InChIInChI=1S/C15H26N4O4S4/c1-16-12(20)3-7-18-14(22)5-9-24-26-11-27-25-10-6-15(23)19(18)8-4-13(21)17-2/h3-11H2,1-2H3,(H,16,20)(H,17,21)
InChIKeyGPMLVXFZJDNLBQ-UHFFFAOYSA-N
XLogP1.34
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.67
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[10-[3-(methylamino)-3-oxopropyl]-8,11-dioxo-1,2,4,5-tetrathia-9,10-diazacyclotridec-9-yl]propanamide?
The IUPAC name of N-methyl-3-[10-[3-(methylamino)-3-oxopropyl]-8,11-dioxo-1,2,4,5-tetrathia-9,10-diazacyclotridec-9-yl]propanamide (CID 157078833) is N-methyl-3-[10-[3-(methylamino)-3-oxopropyl]-8,11-dioxo-1,2,4,5-tetrathia-9,10-diazacyclotridec-9-yl]propanamide.
What is the SMILES notation for N-methyl-3-[10-[3-(methylamino)-3-oxopropyl]-8,11-dioxo-1,2,4,5-tetrathia-9,10-diazacyclotridec-9-yl]propanamide?
The canonical SMILES for N-methyl-3-[10-[3-(methylamino)-3-oxopropyl]-8,11-dioxo-1,2,4,5-tetrathia-9,10-diazacyclotridec-9-yl]propanamide is CNC(=O)CCN1C(=O)CCSSCSSCCC(=O)N1CCC(=O)NC.
What is the InChIKey of N-methyl-3-[10-[3-(methylamino)-3-oxopropyl]-8,11-dioxo-1,2,4,5-tetrathia-9,10-diazacyclotridec-9-yl]propanamide?
The InChIKey is GPMLVXFZJDNLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O4S4/c1-16-12(20)3-7-18-14(22)5-9-24-26-11-27-25-10-6-15(23)19(18)8-4-13(21)17-2/h3-11H2,1-2H3,(H,16,20)(H,17,21).
What are the key properties of N-methyl-3-[10-[3-(methylamino)-3-oxopropyl]-8,11-dioxo-1,2,4,5-tetrathia-9,10-diazacyclotridec-9-yl]propanamide?
N-methyl-3-[10-[3-(methylamino)-3-oxopropyl]-8,11-dioxo-1,2,4,5-tetrathia-9,10-diazacyclotridec-9-yl]propanamide has a molecular weight of 454.67 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[10-[3-(methylamino)-3-oxopropyl]-8,11-dioxo-1,2,4,5-tetrathia-9,10-diazacyclotridec-9-yl]propanamide is sourced from PubChem (CID 157078833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).