[(1R)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]propyl]phosphonic acid

C31H37N4O7P — CID 10258150

IUPAC[(1R)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]propyl]phosphonic acid
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCN1C(=O)c2cccc3cccc(c23)C1=O)P(=O)(O)O
InChIInChI=1S/C31H37N4O7P/c1-19(2)17-24(29(37)34-25(28(36)32-3)18-20-9-5-4-6-10-20)33-26(43(40,41)42)15-16-35-30(38)22-13-7-11-21-12-8-14-23(27(21)22)31(35)39/h4-14,19,24-26,33H,15-18H2,1-3H3,(H,32,36)(H,34,37)(H2,40,41,42)/t24-,25-,26+/m0/s1
InChIKeyKUVXVNIOOYCQJJ-KKUQBAQOSA-N
MW608.63 g/mol
LogP2.81
Rot. Bonds13

About [(1R)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]propyl]phosphonic acid

[(1R)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]propyl]phosphonic acid (PubChem CID 10258150) has the molecular formula C31H37N4O7P and a molecular weight of 608.63 g/mol. Its IUPAC name is [(1R)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]propyl]phosphonic acid.

Molecular Properties

Compound Name[(1R)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]propyl]phosphonic acid
PubChem CID10258150
Molecular FormulaC31H37N4O7P
Molecular Weight608.63 g/mol
Exact Mass608.24
IUPAC Name[(1R)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]propyl]phosphonic acid
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCN1C(=O)c2cccc3cccc(c23)C1=O)P(=O)(O)O
InChIInChI=1S/C31H37N4O7P/c1-19(2)17-24(29(37)34-25(28(36)32-3)18-20-9-5-4-6-10-20)33-26(43(40,41)42)15-16-35-30(38)22-13-7-11-21-12-8-14-23(27(21)22)31(35)39/h4-14,19,24-26,33H,15-18H2,1-3H3,(H,32,36)(H,34,37)(H2,40,41,42)/t24-,25-,26+/m0/s1
InChIKeyKUVXVNIOOYCQJJ-KKUQBAQOSA-N
XLogP2.81
TPSA165.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.63
LogP ≤ 52.81
H-Bond Donors ≤ 55
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 [(1R)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]propyl]phosphonic acid?
The IUPAC name of [(1R)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]propyl]phosphonic acid (CID 10258150) is [(1R)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]propyl]phosphonic acid.
What is the SMILES notation for [(1R)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]propyl]phosphonic acid?
The canonical SMILES for [(1R)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]propyl]phosphonic acid is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCN1C(=O)c2cccc3cccc(c23)C1=O)P(=O)(O)O.
What is the InChIKey of [(1R)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]propyl]phosphonic acid?
The InChIKey is KUVXVNIOOYCQJJ-KKUQBAQOSA-N. The full InChI is InChI=1S/C31H37N4O7P/c1-19(2)17-24(29(37)34-25(28(36)32-3)18-20-9-5-4-6-10-20)33-26(43(40,41)42)15-16-35-30(38)22-13-7-11-21-12-8-14-23(27(21)22)31(35)39/h4-14,19,24-26,33H,15-18H2,1-3H3,(H,32,36)(H,34,37)(H2,40,41,42)/t24-,25-,26+/m0/s1.
What are the key properties of [(1R)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]propyl]phosphonic acid?
[(1R)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]propyl]phosphonic acid has a molecular weight of 608.63 g/mol, XLogP of 2.81, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]propyl]phosphonic acid is sourced from PubChem (CID 10258150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).