[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl-[2-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid

C33H38N3O7P — CID 70290859

IUPAC[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl-[2-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid
SMILESCNC(=O)C(Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C33H38N3O7P/c1-21(2)17-24(30(37)35-29(31(38)34-3)18-22-11-15-26(43-4)16-12-22)20-44(41,42)19-23-9-13-25(14-10-23)36-32(39)27-7-5-6-8-28(27)33(36)40/h5-16,21,24,29H,17-20H2,1-4H3,(H,34,38)(H,35,37)(H,41,42)
InChIKeyPANDHPLNSAENJU-UHFFFAOYSA-N
MW619.66 g/mol
LogP4.40
Rot. Bonds13

About [4-(1,3-dioxoisoindol-2-yl)phenyl]methyl-[2-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid

[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl-[2-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid (PubChem CID 70290859) has the molecular formula C33H38N3O7P and a molecular weight of 619.66 g/mol. Its IUPAC name is [4-(1,3-dioxoisoindol-2-yl)phenyl]methyl-[2-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid.

Molecular Properties

Compound Name[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl-[2-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid
PubChem CID70290859
Molecular FormulaC33H38N3O7P
Molecular Weight619.66 g/mol
Exact Mass619.24
IUPAC Name[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl-[2-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid
SMILESCNC(=O)C(Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C33H38N3O7P/c1-21(2)17-24(30(37)35-29(31(38)34-3)18-22-11-15-26(43-4)16-12-22)20-44(41,42)19-23-9-13-25(14-10-23)36-32(39)27-7-5-6-8-28(27)33(36)40/h5-16,21,24,29H,17-20H2,1-4H3,(H,34,38)(H,35,37)(H,41,42)
InChIKeyPANDHPLNSAENJU-UHFFFAOYSA-N
XLogP4.40
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.66
LogP ≤ 54.40
H-Bond Donors ≤ 53
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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Related Compounds

[(1R)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methylbutyl]phosphonic acid
CID 10390023
(4-methoxy-1,3-dioxoisoindol-2-yl)methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 54288270
(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
(4-benzylphenyl)methyl-[(2S)-2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid
CID 57031229
2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
CID 44537911
4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-sulfanylphenyl)methyl]pentanamide
CID 73081829
(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 67863331
(2S)-2-[[4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methylheptanoyl]amino]-4-methyl-3-sulfanylpentanoic acid
CID 22843660
S-[1-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl] ethanethioate
CID 18391640
(2S)-2-[[2-bromo-4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 70222259
tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate
CID 10962426
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxoisoindol-2-yl)phenyl]methyl-[2-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid?
The IUPAC name of [4-(1,3-dioxoisoindol-2-yl)phenyl]methyl-[2-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid (CID 70290859) is [4-(1,3-dioxoisoindol-2-yl)phenyl]methyl-[2-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid.
What is the SMILES notation for [4-(1,3-dioxoisoindol-2-yl)phenyl]methyl-[2-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid?
The canonical SMILES for [4-(1,3-dioxoisoindol-2-yl)phenyl]methyl-[2-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid is CNC(=O)C(Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)CP(=O)(O)Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [4-(1,3-dioxoisoindol-2-yl)phenyl]methyl-[2-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid?
The InChIKey is PANDHPLNSAENJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N3O7P/c1-21(2)17-24(30(37)35-29(31(38)34-3)18-22-11-15-26(43-4)16-12-22)20-44(41,42)19-23-9-13-25(14-10-23)36-32(39)27-7-5-6-8-28(27)33(36)40/h5-16,21,24,29H,17-20H2,1-4H3,(H,34,38)(H,35,37)(H,41,42).
What are the key properties of [4-(1,3-dioxoisoindol-2-yl)phenyl]methyl-[2-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid?
[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl-[2-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid has a molecular weight of 619.66 g/mol, XLogP of 4.40, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxoisoindol-2-yl)phenyl]methyl-[2-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid is sourced from PubChem (CID 70290859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).