4-anilino-3-[[[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-oxobutanoic acid

C33H40N3O7P — CID 69288506

IUPAC4-anilino-3-[[[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-oxobutanoic acid
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)P(=O)(O)CC(CC(=O)O)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C33H40N3O7P/c1-3-18-36(19-4-2)33(41)26-15-11-14-25(21-26)31(39)35-29(20-24-12-7-5-8-13-24)44(42,43)23-27(22-30(37)38)32(40)34-28-16-9-6-10-17-28/h5-17,21,27,29H,3-4,18-20,22-23H2,1-2H3,(H,34,40)(H,35,39)(H,37,38)(H,42,43)
InChIKeyIHUXCWZPUYELCB-UHFFFAOYSA-N
MW621.67 g/mol
LogP5.25
Rot. Bonds16

About 4-anilino-3-[[[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-oxobutanoic acid

4-anilino-3-[[[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-oxobutanoic acid (PubChem CID 69288506) has the molecular formula C33H40N3O7P and a molecular weight of 621.67 g/mol. Its IUPAC name is 4-anilino-3-[[[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-anilino-3-[[[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-oxobutanoic acid
PubChem CID69288506
Molecular FormulaC33H40N3O7P
Molecular Weight621.67 g/mol
Exact Mass621.26
IUPAC Name4-anilino-3-[[[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-oxobutanoic acid
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)P(=O)(O)CC(CC(=O)O)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C33H40N3O7P/c1-3-18-36(19-4-2)33(41)26-15-11-14-25(21-26)31(39)35-29(20-24-12-7-5-8-13-24)44(42,43)23-27(22-30(37)38)32(40)34-28-16-9-6-10-17-28/h5-17,21,27,29H,3-4,18-20,22-23H2,1-2H3,(H,34,40)(H,35,39)(H,37,38)(H,42,43)
InChIKeyIHUXCWZPUYELCB-UHFFFAOYSA-N
XLogP5.25
TPSA153.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.67
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-(4-tert-butylanilino)-2-methyl-3-oxopropyl]-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]phosphinic acid
CID 67321927
(3-anilino-2-methyl-3-oxopropyl)-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-methylbutyl]phosphinic acid
CID 91575328
1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 173156519
[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-[3-(N-(2-methylphenyl)anilino)-3-oxopropyl]phosphinic acid
CID 91020018
1-N-[(2R,4S)-4-methyl-5-(4-methylanilino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 173156714
1-N-[3-amino-6-(4-fluoroanilino)-5-(hydroxymethyl)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 21062157
1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipentylbenzene-1,3-dicarboxamide
CID 173156754
1-N-[(2S,3S,5S)-3-amino-5-[(4-fluorophenyl)carbamoyl]-6-methyl-1-phenylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58714827
1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-hydroxyethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10226207
ethyl (2R,5R,6R)-2-benzyl-7-[3-(dipropylcarbamoyl)anilino]-5,6-dihydroxy-4,7-dioxoheptanoate
CID 59636953
(2R)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]propanoic acid
CID 119369801
2-[[3-(dipropylcarbamoyl)benzoyl]amino]propanoic acid
CID 119348612

Frequently Asked Questions

What is the IUPAC name of 4-anilino-3-[[[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-oxobutanoic acid?
The IUPAC name of 4-anilino-3-[[[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-oxobutanoic acid (CID 69288506) is 4-anilino-3-[[[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-anilino-3-[[[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-anilino-3-[[[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-oxobutanoic acid is CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)P(=O)(O)CC(CC(=O)O)C(=O)Nc2ccccc2)c1.
What is the InChIKey of 4-anilino-3-[[[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-oxobutanoic acid?
The InChIKey is IHUXCWZPUYELCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N3O7P/c1-3-18-36(19-4-2)33(41)26-15-11-14-25(21-26)31(39)35-29(20-24-12-7-5-8-13-24)44(42,43)23-27(22-30(37)38)32(40)34-28-16-9-6-10-17-28/h5-17,21,27,29H,3-4,18-20,22-23H2,1-2H3,(H,34,40)(H,35,39)(H,37,38)(H,42,43).
What are the key properties of 4-anilino-3-[[[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-oxobutanoic acid?
4-anilino-3-[[[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-oxobutanoic acid has a molecular weight of 621.67 g/mol, XLogP of 5.25, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-3-[[[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 69288506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).