(1,3-dioxo-4H-isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid

C24H36N3O6P — CID 67928931

IUPAC(1,3-dioxo-4H-isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
SMILESCNC(=O)[C@H](CC(C)C)NC(=O)C(CC(C)C)CP(=O)(O)CN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C24H36N3O6P/c1-15(2)10-18(22(29)26-20(11-16(3)4)23(30)25-5)13-34(32,33)14-27-21(28)12-17-8-6-7-9-19(17)24(27)31/h6-9,15-16,18,20H,10-14H2,1-5H3,(H,25,30)(H,26,29)(H,32,33)/t18?,20-/m0/s1
InChIKeyFFGYGXIIBRSLBH-IJHRGXPZSA-N
MW493.54 g/mol
LogP2.38
Rot. Bonds11

About (1,3-dioxo-4H-isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid

(1,3-dioxo-4H-isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid (PubChem CID 67928931) has the molecular formula C24H36N3O6P and a molecular weight of 493.54 g/mol. Its IUPAC name is (1,3-dioxo-4H-isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid.

Molecular Properties

Compound Name(1,3-dioxo-4H-isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
PubChem CID67928931
Molecular FormulaC24H36N3O6P
Molecular Weight493.54 g/mol
Exact Mass493.23
IUPAC Name(1,3-dioxo-4H-isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
SMILESCNC(=O)[C@H](CC(C)C)NC(=O)C(CC(C)C)CP(=O)(O)CN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C24H36N3O6P/c1-15(2)10-18(22(29)26-20(11-16(3)4)23(30)25-5)13-34(32,33)14-27-21(28)12-17-8-6-7-9-19(17)24(27)31/h6-9,15-16,18,20H,10-14H2,1-5H3,(H,25,30)(H,26,29)(H,32,33)/t18?,20-/m0/s1
InChIKeyFFGYGXIIBRSLBH-IJHRGXPZSA-N
XLogP2.38
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (1,3-dioxo-4H-isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?
The IUPAC name of (1,3-dioxo-4H-isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid (CID 67928931) is (1,3-dioxo-4H-isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid.
What is the SMILES notation for (1,3-dioxo-4H-isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?
The canonical SMILES for (1,3-dioxo-4H-isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid is CNC(=O)[C@H](CC(C)C)NC(=O)C(CC(C)C)CP(=O)(O)CN1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of (1,3-dioxo-4H-isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?
The InChIKey is FFGYGXIIBRSLBH-IJHRGXPZSA-N. The full InChI is InChI=1S/C24H36N3O6P/c1-15(2)10-18(22(29)26-20(11-16(3)4)23(30)25-5)13-34(32,33)14-27-21(28)12-17-8-6-7-9-19(17)24(27)31/h6-9,15-16,18,20H,10-14H2,1-5H3,(H,25,30)(H,26,29)(H,32,33)/t18?,20-/m0/s1.
What are the key properties of (1,3-dioxo-4H-isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?
(1,3-dioxo-4H-isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid has a molecular weight of 493.54 g/mol, XLogP of 2.38, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-4H-isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid is sourced from PubChem (CID 67928931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).