(6-amino-5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid

C27H36BrN4O6P — CID 54136668

IUPAC(6-amino-5-bromo-1,3-dioxobenzo[de]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)c2cccc3c(N)c(Br)cc(c23)C1=O
InChIInChI=1S/C27H36BrN4O6P/c1-14(2)9-16(24(33)31-21(10-15(3)4)25(34)30-5)12-39(37,38)13-32-26(35)18-8-6-7-17-22(18)19(27(32)36)11-20(28)23(17)29/h6-8,11,14-16,21H,9-10,12-13,29H2,1-5H3,(H,30,34)(H,31,33)(H,37,38)/t16?,21-/m0/s1
InChIKeyNYEVJEJNXBMVGM-MRNPHLECSA-N
MW623.49 g/mol
LogP3.95
Rot. Bonds11

About (6-amino-5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid

(6-amino-5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid (PubChem CID 54136668) has the molecular formula C27H36BrN4O6P and a molecular weight of 623.49 g/mol. Its IUPAC name is (6-amino-5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid.

Molecular Properties

Compound Name(6-amino-5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
PubChem CID54136668
Molecular FormulaC27H36BrN4O6P
Molecular Weight623.49 g/mol
Exact Mass622.16
IUPAC Name(6-amino-5-bromo-1,3-dioxobenzo[de]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)c2cccc3c(N)c(Br)cc(c23)C1=O
InChIInChI=1S/C27H36BrN4O6P/c1-14(2)9-16(24(33)31-21(10-15(3)4)25(34)30-5)12-39(37,38)13-32-26(35)18-8-6-7-17-22(18)19(27(32)36)11-20(28)23(17)29/h6-8,11,14-16,21H,9-10,12-13,29H2,1-5H3,(H,30,34)(H,31,33)(H,37,38)/t16?,21-/m0/s1
InChIKeyNYEVJEJNXBMVGM-MRNPHLECSA-N
XLogP3.95
TPSA158.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.49
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-amino-5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?
The IUPAC name of (6-amino-5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid (CID 54136668) is (6-amino-5-bromo-1,3-dioxobenzo[de]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 (6-amino-5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?
The canonical SMILES for (6-amino-5-bromo-1,3-dioxobenzo[de]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)c2cccc3c(N)c(Br)cc(c23)C1=O.
What is the InChIKey of (6-amino-5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?
The InChIKey is NYEVJEJNXBMVGM-MRNPHLECSA-N. The full InChI is InChI=1S/C27H36BrN4O6P/c1-14(2)9-16(24(33)31-21(10-15(3)4)25(34)30-5)12-39(37,38)13-32-26(35)18-8-6-7-17-22(18)19(27(32)36)11-20(28)23(17)29/h6-8,11,14-16,21H,9-10,12-13,29H2,1-5H3,(H,30,34)(H,31,33)(H,37,38)/t16?,21-/m0/s1.
What are the key properties of (6-amino-5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid?
(6-amino-5-bromo-1,3-dioxobenzo[de]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 623.49 g/mol, XLogP of 3.95, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-5-bromo-1,3-dioxobenzo[de]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 54136668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).