2-[[(5,8-dihydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide

C29H40N3O8P — CID 54232318

IUPAC2-[[(5,8-dihydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide
SMILESCCOP(=O)(CC(CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC)CN1C(=O)c2cc(O)cc3cc(O)cc(c23)C1=O
InChIInChI=1S/C29H40N3O8P/c1-7-40-41(39,14-19(8-16(2)3)26(35)31-24(9-17(4)5)27(36)30-6)15-32-28(37)22-12-20(33)10-18-11-21(34)13-23(25(18)22)29(32)38/h10-13,16-17,19,24,33-34H,7-9,14-15H2,1-6H3,(H,30,36)(H,31,35)/t19?,24-,41?/m0/s1
InChIKeyQKDIWXGMUMWTQD-FVLXJGQWSA-N
MW589.63 g/mol
LogP4.06
Rot. Bonds13

About 2-[[(5,8-dihydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide

2-[[(5,8-dihydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide (PubChem CID 54232318) has the molecular formula C29H40N3O8P and a molecular weight of 589.63 g/mol. Its IUPAC name is 2-[[(5,8-dihydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide.

Molecular Properties

Compound Name2-[[(5,8-dihydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide
PubChem CID54232318
Molecular FormulaC29H40N3O8P
Molecular Weight589.63 g/mol
Exact Mass589.26
IUPAC Name2-[[(5,8-dihydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide
SMILESCCOP(=O)(CC(CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC)CN1C(=O)c2cc(O)cc3cc(O)cc(c23)C1=O
InChIInChI=1S/C29H40N3O8P/c1-7-40-41(39,14-19(8-16(2)3)26(35)31-24(9-17(4)5)27(36)30-6)15-32-28(37)22-12-20(33)10-18-11-21(34)13-23(25(18)22)29(32)38/h10-13,16-17,19,24,33-34H,7-9,14-15H2,1-6H3,(H,30,36)(H,31,35)/t19?,24-,41?/m0/s1
InChIKeyQKDIWXGMUMWTQD-FVLXJGQWSA-N
XLogP4.06
TPSA162.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.63
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 2-[[(5,8-dihydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide?
The IUPAC name of 2-[[(5,8-dihydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide (CID 54232318) is 2-[[(5,8-dihydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide.
What is the SMILES notation for 2-[[(5,8-dihydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide?
The canonical SMILES for 2-[[(5,8-dihydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide is CCOP(=O)(CC(CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC)CN1C(=O)c2cc(O)cc3cc(O)cc(c23)C1=O.
What is the InChIKey of 2-[[(5,8-dihydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide?
The InChIKey is QKDIWXGMUMWTQD-FVLXJGQWSA-N. The full InChI is InChI=1S/C29H40N3O8P/c1-7-40-41(39,14-19(8-16(2)3)26(35)31-24(9-17(4)5)27(36)30-6)15-32-28(37)22-12-20(33)10-18-11-21(34)13-23(25(18)22)29(32)38/h10-13,16-17,19,24,33-34H,7-9,14-15H2,1-6H3,(H,30,36)(H,31,35)/t19?,24-,41?/m0/s1.
What are the key properties of 2-[[(5,8-dihydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide?
2-[[(5,8-dihydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide has a molecular weight of 589.63 g/mol, XLogP of 4.06, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5,8-dihydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide is sourced from PubChem (CID 54232318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).