[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-[3-(N-(2-methylphenyl)anilino)-3-oxopropyl]phosphinic acid

C38H44N3O5P — CID 91020018

IUPAC[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-[3-(N-(2-methylphenyl)anilino)-3-oxopropyl]phosphinic acid
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)P(=O)(O)CCC(=O)N(c2ccccc2)c2ccccc2C)c1
InChIInChI=1S/C38H44N3O5P/c1-4-24-40(25-5-2)38(44)32-19-14-18-31(28-32)37(43)39-35(27-30-16-8-6-9-17-30)47(45,46)26-23-36(42)41(33-20-10-7-11-21-33)34-22-13-12-15-29(34)3/h6-22,28,35H,4-5,23-27H2,1-3H3,(H,39,43)(H,45,46)
InChIKeyIWKURROGOORTEY-UHFFFAOYSA-N
MW653.76 g/mol
LogP7.58
Rot. Bonds15

About [1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-[3-(N-(2-methylphenyl)anilino)-3-oxopropyl]phosphinic acid

[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-[3-(N-(2-methylphenyl)anilino)-3-oxopropyl]phosphinic acid (PubChem CID 91020018) has the molecular formula C38H44N3O5P and a molecular weight of 653.76 g/mol. Its IUPAC name is [1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-[3-(N-(2-methylphenyl)anilino)-3-oxopropyl]phosphinic acid.

Molecular Properties

Compound Name[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-[3-(N-(2-methylphenyl)anilino)-3-oxopropyl]phosphinic acid
PubChem CID91020018
Molecular FormulaC38H44N3O5P
Molecular Weight653.76 g/mol
Exact Mass653.30
IUPAC Name[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-[3-(N-(2-methylphenyl)anilino)-3-oxopropyl]phosphinic acid
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)P(=O)(O)CCC(=O)N(c2ccccc2)c2ccccc2C)c1
InChIInChI=1S/C38H44N3O5P/c1-4-24-40(25-5-2)38(44)32-19-14-18-31(28-32)37(43)39-35(27-30-16-8-6-9-17-30)47(45,46)26-23-36(42)41(33-20-10-7-11-21-33)34-22-13-12-15-29(34)3/h6-22,28,35H,4-5,23-27H2,1-3H3,(H,39,43)(H,45,46)
InChIKeyIWKURROGOORTEY-UHFFFAOYSA-N
XLogP7.58
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.76
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-anilino-3-[[[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-oxobutanoic acid
CID 69288506
[3-(4-tert-butylanilino)-2-methyl-3-oxopropyl]-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]phosphinic acid
CID 67321927
1-N-[(2R)-5-anilino-4-methyl-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 173156519
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
(2R)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]propanoic acid
CID 119369801
2-[[3-(dipropylcarbamoyl)benzoyl]amino]propanoic acid
CID 119348612
1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium
CID 159840111
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
1-N-[(2R)-4-methyl-5-(3-methylbutylamino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 173156515
(3-anilino-2-methyl-3-oxopropyl)-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-methylbutyl]phosphinic acid
CID 91575328
1-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10118610
1-N-[(2S,3R)-4-[[chloro(phenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 139979471

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-[3-(N-(2-methylphenyl)anilino)-3-oxopropyl]phosphinic acid?
The IUPAC name of [1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-[3-(N-(2-methylphenyl)anilino)-3-oxopropyl]phosphinic acid (CID 91020018) is [1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-[3-(N-(2-methylphenyl)anilino)-3-oxopropyl]phosphinic acid.
What is the SMILES notation for [1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-[3-(N-(2-methylphenyl)anilino)-3-oxopropyl]phosphinic acid?
The canonical SMILES for [1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-[3-(N-(2-methylphenyl)anilino)-3-oxopropyl]phosphinic acid is CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)P(=O)(O)CCC(=O)N(c2ccccc2)c2ccccc2C)c1.
What is the InChIKey of [1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-[3-(N-(2-methylphenyl)anilino)-3-oxopropyl]phosphinic acid?
The InChIKey is IWKURROGOORTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N3O5P/c1-4-24-40(25-5-2)38(44)32-19-14-18-31(28-32)37(43)39-35(27-30-16-8-6-9-17-30)47(45,46)26-23-36(42)41(33-20-10-7-11-21-33)34-22-13-12-15-29(34)3/h6-22,28,35H,4-5,23-27H2,1-3H3,(H,39,43)(H,45,46).
What are the key properties of [1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-[3-(N-(2-methylphenyl)anilino)-3-oxopropyl]phosphinic acid?
[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-[3-(N-(2-methylphenyl)anilino)-3-oxopropyl]phosphinic acid has a molecular weight of 653.76 g/mol, XLogP of 7.58, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-[3-(N-(2-methylphenyl)anilino)-3-oxopropyl]phosphinic acid is sourced from PubChem (CID 91020018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).