(3-anilino-2-methyl-3-oxopropyl)-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-methylbutyl]phosphinic acid

C29H42N3O5P — CID 91575328

IUPAC(3-anilino-2-methyl-3-oxopropyl)-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-methylbutyl]phosphinic acid
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)NC(CC(C)C)P(=O)(O)CC(C)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C29H42N3O5P/c1-6-16-32(17-7-2)29(35)24-13-11-12-23(19-24)28(34)31-26(18-21(3)4)38(36,37)20-22(5)27(33)30-25-14-9-8-10-15-25/h8-15,19,21-22,26H,6-7,16-18,20H2,1-5H3,(H,30,33)(H,31,34)(H,36,37)
InChIKeyHXJJLYKOWAGXBS-UHFFFAOYSA-N
MW543.65 g/mol
LogP5.60
Rot. Bonds14

About (3-anilino-2-methyl-3-oxopropyl)-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-methylbutyl]phosphinic acid

(3-anilino-2-methyl-3-oxopropyl)-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-methylbutyl]phosphinic acid (PubChem CID 91575328) has the molecular formula C29H42N3O5P and a molecular weight of 543.65 g/mol. Its IUPAC name is (3-anilino-2-methyl-3-oxopropyl)-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-methylbutyl]phosphinic acid.

Molecular Properties

Compound Name(3-anilino-2-methyl-3-oxopropyl)-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-methylbutyl]phosphinic acid
PubChem CID91575328
Molecular FormulaC29H42N3O5P
Molecular Weight543.65 g/mol
Exact Mass543.29
IUPAC Name(3-anilino-2-methyl-3-oxopropyl)-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-methylbutyl]phosphinic acid
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)NC(CC(C)C)P(=O)(O)CC(C)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C29H42N3O5P/c1-6-16-32(17-7-2)29(35)24-13-11-12-23(19-24)28(34)31-26(18-21(3)4)38(36,37)20-22(5)27(33)30-25-14-9-8-10-15-25/h8-15,19,21-22,26H,6-7,16-18,20H2,1-5H3,(H,30,33)(H,31,34)(H,36,37)
InChIKeyHXJJLYKOWAGXBS-UHFFFAOYSA-N
XLogP5.60
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-anilino-2-methyl-3-oxopropyl)-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-methylbutyl]phosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(4-tert-butylanilino)-2-methyl-3-oxopropyl]-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]phosphinic acid
CID 67321927
4-anilino-3-[[[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-oxobutanoic acid
CID 69288506
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-[(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-[(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
(2R)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]propanoic acid
CID 119369801
2-[[3-(dipropylcarbamoyl)benzoyl]amino]propanoic acid
CID 119348612
1-N-[(2R)-4-methyl-5-(3-methylbutylamino)-5-oxo-1-phenylpentan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 173156515
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-(4-chlorophenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 109056617
1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58737879

Frequently Asked Questions

What is the IUPAC name of (3-anilino-2-methyl-3-oxopropyl)-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-methylbutyl]phosphinic acid?
The IUPAC name of (3-anilino-2-methyl-3-oxopropyl)-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-methylbutyl]phosphinic acid (CID 91575328) is (3-anilino-2-methyl-3-oxopropyl)-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-methylbutyl]phosphinic acid.
What is the SMILES notation for (3-anilino-2-methyl-3-oxopropyl)-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-methylbutyl]phosphinic acid?
The canonical SMILES for (3-anilino-2-methyl-3-oxopropyl)-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-methylbutyl]phosphinic acid is CCCN(CCC)C(=O)c1cccc(C(=O)NC(CC(C)C)P(=O)(O)CC(C)C(=O)Nc2ccccc2)c1.
What is the InChIKey of (3-anilino-2-methyl-3-oxopropyl)-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-methylbutyl]phosphinic acid?
The InChIKey is HXJJLYKOWAGXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N3O5P/c1-6-16-32(17-7-2)29(35)24-13-11-12-23(19-24)28(34)31-26(18-21(3)4)38(36,37)20-22(5)27(33)30-25-14-9-8-10-15-25/h8-15,19,21-22,26H,6-7,16-18,20H2,1-5H3,(H,30,33)(H,31,34)(H,36,37).
What are the key properties of (3-anilino-2-methyl-3-oxopropyl)-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-methylbutyl]phosphinic acid?
(3-anilino-2-methyl-3-oxopropyl)-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-methylbutyl]phosphinic acid has a molecular weight of 543.65 g/mol, XLogP of 5.60, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-anilino-2-methyl-3-oxopropyl)-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-methylbutyl]phosphinic acid is sourced from PubChem (CID 91575328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).