3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]-N-methylpropanamide

C19H29N6O6P — CID 118423963

IUPAC3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]-N-methylpropanamide
SMILESCNC(=O)CCN(C)P(=O)(N(C)CCN1C(=O)C=CC1=O)N(C)CCN1C(=O)C=CC1=O
InChIInChI=1S/C19H29N6O6P/c1-20-15(26)9-10-21(2)32(31,22(3)11-13-24-16(27)5-6-17(24)28)23(4)12-14-25-18(29)7-8-19(25)30/h5-8H,9-14H2,1-4H3,(H,20,26)
InChIKeyBQKQMEKEUFYAKL-UHFFFAOYSA-N
MW468.45 g/mol
LogP-1.12
Rot. Bonds12

About 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]-N-methylpropanamide

3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]-N-methylpropanamide (PubChem CID 118423963) has the molecular formula C19H29N6O6P and a molecular weight of 468.45 g/mol. Its IUPAC name is 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]-N-methylpropanamide.

Molecular Properties

Compound Name3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]-N-methylpropanamide
PubChem CID118423963
Molecular FormulaC19H29N6O6P
Molecular Weight468.45 g/mol
Exact Mass468.19
IUPAC Name3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]-N-methylpropanamide
SMILESCNC(=O)CCN(C)P(=O)(N(C)CCN1C(=O)C=CC1=O)N(C)CCN1C(=O)C=CC1=O
InChIInChI=1S/C19H29N6O6P/c1-20-15(26)9-10-21(2)32(31,22(3)11-13-24-16(27)5-6-17(24)28)23(4)12-14-25-18(29)7-8-19(25)30/h5-8H,9-14H2,1-4H3,(H,20,26)
InChIKeyBQKQMEKEUFYAKL-UHFFFAOYSA-N
XLogP-1.12
TPSA130.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]-N-methylpropanamide?
The IUPAC name of 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]-N-methylpropanamide (CID 118423963) is 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]-N-methylpropanamide.
What is the SMILES notation for 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]-N-methylpropanamide?
The canonical SMILES for 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]-N-methylpropanamide is CNC(=O)CCN(C)P(=O)(N(C)CCN1C(=O)C=CC1=O)N(C)CCN1C(=O)C=CC1=O.
What is the InChIKey of 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]-N-methylpropanamide?
The InChIKey is BQKQMEKEUFYAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N6O6P/c1-20-15(26)9-10-21(2)32(31,22(3)11-13-24-16(27)5-6-17(24)28)23(4)12-14-25-18(29)7-8-19(25)30/h5-8H,9-14H2,1-4H3,(H,20,26).
What are the key properties of 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]-N-methylpropanamide?
3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]-N-methylpropanamide has a molecular weight of 468.45 g/mol, XLogP of -1.12, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]phosphoryl-methylamino]-N-methylpropanamide is sourced from PubChem (CID 118423963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).