(6-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]phosphinic acid

C28H30N3O7P — CID 54444841

IUPAC(6-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]phosphinic acid
SMILESCNC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)ccc1P(=O)(O)CN1C(=O)c2cccc3c(O)ccc(c23)C1=O
InChIInChI=1S/C28H30N3O7P/c1-15(2)12-21(26(34)29-4)30-25(33)20-13-16(3)8-11-23(20)39(37,38)14-31-27(35)18-7-5-6-17-22(32)10-9-19(24(17)18)28(31)36/h5-11,13,15,21,32H,12,14H2,1-4H3,(H,29,34)(H,30,33)(H,37,38)/t21-/m0/s1
InChIKeyWQTLWZQDLYESBU-NRFANRHFSA-N
MW551.54 g/mol
LogP2.89
Rot. Bonds8

About (6-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]phosphinic acid

(6-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]phosphinic acid (PubChem CID 54444841) has the molecular formula C28H30N3O7P and a molecular weight of 551.54 g/mol. Its IUPAC name is (6-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]phosphinic acid.

Molecular Properties

Compound Name(6-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]phosphinic acid
PubChem CID54444841
Molecular FormulaC28H30N3O7P
Molecular Weight551.54 g/mol
Exact Mass551.18
IUPAC Name(6-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]phosphinic acid
SMILESCNC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)ccc1P(=O)(O)CN1C(=O)c2cccc3c(O)ccc(c23)C1=O
InChIInChI=1S/C28H30N3O7P/c1-15(2)12-21(26(34)29-4)30-25(33)20-13-16(3)8-11-23(20)39(37,38)14-31-27(35)18-7-5-6-17-22(32)10-9-19(24(17)18)28(31)36/h5-11,13,15,21,32H,12,14H2,1-4H3,(H,29,34)(H,30,33)(H,37,38)/t21-/m0/s1
InChIKeyWQTLWZQDLYESBU-NRFANRHFSA-N
XLogP2.89
TPSA153.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.54
LogP ≤ 52.89
H-Bond Donors ≤ 54
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 (6-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]phosphinic acid?
The IUPAC name of (6-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]phosphinic acid (CID 54444841) is (6-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]phosphinic acid.
What is the SMILES notation for (6-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]phosphinic acid?
The canonical SMILES for (6-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]phosphinic acid is CNC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)ccc1P(=O)(O)CN1C(=O)c2cccc3c(O)ccc(c23)C1=O.
What is the InChIKey of (6-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]phosphinic acid?
The InChIKey is WQTLWZQDLYESBU-NRFANRHFSA-N. The full InChI is InChI=1S/C28H30N3O7P/c1-15(2)12-21(26(34)29-4)30-25(33)20-13-16(3)8-11-23(20)39(37,38)14-31-27(35)18-7-5-6-17-22(32)10-9-19(24(17)18)28(31)36/h5-11,13,15,21,32H,12,14H2,1-4H3,(H,29,34)(H,30,33)(H,37,38)/t21-/m0/s1.
What are the key properties of (6-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]phosphinic acid?
(6-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]phosphinic acid has a molecular weight of 551.54 g/mol, XLogP of 2.89, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]phosphinic acid is sourced from PubChem (CID 54444841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).