[3-(4-tert-butylanilino)-2-methyl-3-oxopropyl]-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]phosphinic acid

C36H48N3O5P — CID 67321927

IUPAC[3-(4-tert-butylanilino)-2-methyl-3-oxopropyl]-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]phosphinic acid
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)P(=O)(O)CC(C)C(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C36H48N3O5P/c1-7-21-39(22-8-2)35(42)29-16-12-15-28(24-29)34(41)38-32(23-27-13-10-9-11-14-27)45(43,44)25-26(3)33(40)37-31-19-17-30(18-20-31)36(4,5)6/h9-20,24,26,32H,7-8,21-23,25H2,1-6H3,(H,37,40)(H,38,41)(H,43,44)
InChIKeyRPHXPNQWLNDHIQ-UHFFFAOYSA-N
MW633.77 g/mol
LogP7.09
Rot. Bonds14

About [3-(4-tert-butylanilino)-2-methyl-3-oxopropyl]-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]phosphinic acid

[3-(4-tert-butylanilino)-2-methyl-3-oxopropyl]-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]phosphinic acid (PubChem CID 67321927) has the molecular formula C36H48N3O5P and a molecular weight of 633.77 g/mol. Its IUPAC name is [3-(4-tert-butylanilino)-2-methyl-3-oxopropyl]-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]phosphinic acid.

Molecular Properties

Compound Name[3-(4-tert-butylanilino)-2-methyl-3-oxopropyl]-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]phosphinic acid
PubChem CID67321927
Molecular FormulaC36H48N3O5P
Molecular Weight633.77 g/mol
Exact Mass633.33
IUPAC Name[3-(4-tert-butylanilino)-2-methyl-3-oxopropyl]-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]phosphinic acid
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)P(=O)(O)CC(C)C(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C36H48N3O5P/c1-7-21-39(22-8-2)35(42)29-16-12-15-28(24-29)34(41)38-32(23-27-13-10-9-11-14-27)45(43,44)25-26(3)33(40)37-31-19-17-30(18-20-31)36(4,5)6/h9-20,24,26,32H,7-8,21-23,25H2,1-6H3,(H,37,40)(H,38,41)(H,43,44)
InChIKeyRPHXPNQWLNDHIQ-UHFFFAOYSA-N
XLogP7.09
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 57.09
H-Bond Donors ≤ 53
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-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-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-[(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,5R)-3-amino-5-methyl-6-(4-methylanilino)-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58714945
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-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-[3-(N-(2-methylphenyl)anilino)-3-oxopropyl]phosphinic acid
CID 91020018
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)-[(1R)-1-[(3-hydroxy-2-methylbenzoyl)amino]-2-phenylethyl]phosphinic acid
CID 90725220
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

Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylanilino)-2-methyl-3-oxopropyl]-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]phosphinic acid?
The IUPAC name of [3-(4-tert-butylanilino)-2-methyl-3-oxopropyl]-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]phosphinic acid (CID 67321927) is [3-(4-tert-butylanilino)-2-methyl-3-oxopropyl]-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]phosphinic acid.
What is the SMILES notation for [3-(4-tert-butylanilino)-2-methyl-3-oxopropyl]-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]phosphinic acid?
The canonical SMILES for [3-(4-tert-butylanilino)-2-methyl-3-oxopropyl]-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]phosphinic acid is CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)P(=O)(O)CC(C)C(=O)Nc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of [3-(4-tert-butylanilino)-2-methyl-3-oxopropyl]-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]phosphinic acid?
The InChIKey is RPHXPNQWLNDHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N3O5P/c1-7-21-39(22-8-2)35(42)29-16-12-15-28(24-29)34(41)38-32(23-27-13-10-9-11-14-27)45(43,44)25-26(3)33(40)37-31-19-17-30(18-20-31)36(4,5)6/h9-20,24,26,32H,7-8,21-23,25H2,1-6H3,(H,37,40)(H,38,41)(H,43,44).
What are the key properties of [3-(4-tert-butylanilino)-2-methyl-3-oxopropyl]-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]phosphinic acid?
[3-(4-tert-butylanilino)-2-methyl-3-oxopropyl]-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]phosphinic acid has a molecular weight of 633.77 g/mol, XLogP of 7.09, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butylanilino)-2-methyl-3-oxopropyl]-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]phosphinic acid is sourced from PubChem (CID 67321927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).