N-[1-[2-(dimethylamino)ethylamino]-1,4-dioxopentan-2-yl]-6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylhexanamide

C20H34N4O5S — CID 147189988

IUPACN-[1-[2-(dimethylamino)ethylamino]-1,4-dioxopentan-2-yl]-6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylhexanamide
SMILESCC(=O)CC(C(=O)NCCN(C)C)N(C)C(=O)CCCCCSC1CC(=O)NC1=O
InChIInChI=1S/C20H34N4O5S/c1-14(25)12-15(19(28)21-9-10-23(2)3)24(4)18(27)8-6-5-7-11-30-16-13-17(26)22-20(16)29/h15-16H,5-13H2,1-4H3,(H,21,28)(H,22,26,29)
InChIKeyCKGUBXDJCOICGM-UHFFFAOYSA-N
MW442.58 g/mol
LogP0.18
Rot. Bonds14

About N-[1-[2-(dimethylamino)ethylamino]-1,4-dioxopentan-2-yl]-6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylhexanamide

N-[1-[2-(dimethylamino)ethylamino]-1,4-dioxopentan-2-yl]-6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylhexanamide (PubChem CID 147189988) has the molecular formula C20H34N4O5S and a molecular weight of 442.58 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)ethylamino]-1,4-dioxopentan-2-yl]-6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylhexanamide.

Molecular Properties

Compound NameN-[1-[2-(dimethylamino)ethylamino]-1,4-dioxopentan-2-yl]-6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylhexanamide
PubChem CID147189988
Molecular FormulaC20H34N4O5S
Molecular Weight442.58 g/mol
Exact Mass442.22
IUPAC NameN-[1-[2-(dimethylamino)ethylamino]-1,4-dioxopentan-2-yl]-6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylhexanamide
SMILESCC(=O)CC(C(=O)NCCN(C)C)N(C)C(=O)CCCCCSC1CC(=O)NC1=O
InChIInChI=1S/C20H34N4O5S/c1-14(25)12-15(19(28)21-9-10-23(2)3)24(4)18(27)8-6-5-7-11-30-16-13-17(26)22-20(16)29/h15-16H,5-13H2,1-4H3,(H,21,28)(H,22,26,29)
InChIKeyCKGUBXDJCOICGM-UHFFFAOYSA-N
XLogP0.18
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(dimethylamino)ethylamino]-1,4-dioxopentan-2-yl]-6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylhexanamide?
The IUPAC name of N-[1-[2-(dimethylamino)ethylamino]-1,4-dioxopentan-2-yl]-6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylhexanamide (CID 147189988) is N-[1-[2-(dimethylamino)ethylamino]-1,4-dioxopentan-2-yl]-6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylhexanamide.
What is the SMILES notation for N-[1-[2-(dimethylamino)ethylamino]-1,4-dioxopentan-2-yl]-6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylhexanamide?
The canonical SMILES for N-[1-[2-(dimethylamino)ethylamino]-1,4-dioxopentan-2-yl]-6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylhexanamide is CC(=O)CC(C(=O)NCCN(C)C)N(C)C(=O)CCCCCSC1CC(=O)NC1=O.
What is the InChIKey of N-[1-[2-(dimethylamino)ethylamino]-1,4-dioxopentan-2-yl]-6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylhexanamide?
The InChIKey is CKGUBXDJCOICGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O5S/c1-14(25)12-15(19(28)21-9-10-23(2)3)24(4)18(27)8-6-5-7-11-30-16-13-17(26)22-20(16)29/h15-16H,5-13H2,1-4H3,(H,21,28)(H,22,26,29).
What are the key properties of N-[1-[2-(dimethylamino)ethylamino]-1,4-dioxopentan-2-yl]-6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylhexanamide?
N-[1-[2-(dimethylamino)ethylamino]-1,4-dioxopentan-2-yl]-6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylhexanamide has a molecular weight of 442.58 g/mol, XLogP of 0.18, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(dimethylamino)ethylamino]-1,4-dioxopentan-2-yl]-6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylhexanamide is sourced from PubChem (CID 147189988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).