[2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-phenylbutyl]-(N-benzyl-C-methylcarbonimidoyl)-dihydroxyphosphanium

C32H41N3O4P+ — CID 91934753

IUPAC[2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-phenylbutyl]-(N-benzyl-C-methylcarbonimidoyl)-dihydroxyphosphanium
SMILESC/C(=N\Cc1ccccc1)[P+](O)(O)CC(CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C32H40N3O4P/c1-24(2)21-30(32(37)34-29-17-11-6-12-18-29)35-31(36)28(20-19-26-13-7-4-8-14-26)23-40(38,39)25(3)33-22-27-15-9-5-10-16-27/h4-18,24,28,30,38-39H,19-23H2,1-3H3,(H-,34,35,36,37)/p+1/b33-25+/t28?,30-/m0/s1
InChIKeyZNFINTKVSAWBIM-LTBQIEIZSA-O
MW562.67 g/mol
LogP5.86
Rot. Bonds14

About [2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-phenylbutyl]-(N-benzyl-C-methylcarbonimidoyl)-dihydroxyphosphanium

[2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-phenylbutyl]-(N-benzyl-C-methylcarbonimidoyl)-dihydroxyphosphanium (PubChem CID 91934753) has the molecular formula C32H41N3O4P+ and a molecular weight of 562.67 g/mol. Its IUPAC name is [2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-phenylbutyl]-(N-benzyl-C-methylcarbonimidoyl)-dihydroxyphosphanium.

Molecular Properties

Compound Name[2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-phenylbutyl]-(N-benzyl-C-methylcarbonimidoyl)-dihydroxyphosphanium
PubChem CID91934753
Molecular FormulaC32H41N3O4P+
Molecular Weight562.67 g/mol
Exact Mass562.28
IUPAC Name[2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-phenylbutyl]-(N-benzyl-C-methylcarbonimidoyl)-dihydroxyphosphanium
SMILESC/C(=N\Cc1ccccc1)[P+](O)(O)CC(CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C32H40N3O4P/c1-24(2)21-30(32(37)34-29-17-11-6-12-18-29)35-31(36)28(20-19-26-13-7-4-8-14-26)23-40(38,39)25(3)33-22-27-15-9-5-10-16-27/h4-18,24,28,30,38-39H,19-23H2,1-3H3,(H-,34,35,36,37)/p+1/b33-25+/t28?,30-/m0/s1
InChIKeyZNFINTKVSAWBIM-LTBQIEIZSA-O
XLogP5.86
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-4-phenyl-2-(sulfanylmethyl)butanamide
CID 87988780
4-[[4-methyl-2-[[2-(nitromethyl)-5-phenylpentanoyl]amino]pentanoyl]amino]benzoic acid
CID 141017607
(2R)-2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid
CID 10048889
4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid
CID 10390565
(2S)-2-[[2-[hydroxy-[hydroxy(methyl)phosphanyl]methyl]-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 174439089
2-[(2-amino-2-methylpropanoyl)amino]-4-methyl-N-phenylpentanamide
CID 67891223
2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]propanoic acid
CID 10249027
S-[1-[[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] ethanethioate
CID 10182676
(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid
CID 159219949
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
4-methyl-N-phenyl-2-sulfanylpentanamide
CID 162738947
2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]propanoic acid
CID 10366251

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-phenylbutyl]-(N-benzyl-C-methylcarbonimidoyl)-dihydroxyphosphanium?
The IUPAC name of [2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-phenylbutyl]-(N-benzyl-C-methylcarbonimidoyl)-dihydroxyphosphanium (CID 91934753) is [2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-phenylbutyl]-(N-benzyl-C-methylcarbonimidoyl)-dihydroxyphosphanium.
What is the SMILES notation for [2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-phenylbutyl]-(N-benzyl-C-methylcarbonimidoyl)-dihydroxyphosphanium?
The canonical SMILES for [2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-phenylbutyl]-(N-benzyl-C-methylcarbonimidoyl)-dihydroxyphosphanium is C/C(=N\Cc1ccccc1)[P+](O)(O)CC(CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1.
What is the InChIKey of [2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-phenylbutyl]-(N-benzyl-C-methylcarbonimidoyl)-dihydroxyphosphanium?
The InChIKey is ZNFINTKVSAWBIM-LTBQIEIZSA-O. The full InChI is InChI=1S/C32H40N3O4P/c1-24(2)21-30(32(37)34-29-17-11-6-12-18-29)35-31(36)28(20-19-26-13-7-4-8-14-26)23-40(38,39)25(3)33-22-27-15-9-5-10-16-27/h4-18,24,28,30,38-39H,19-23H2,1-3H3,(H-,34,35,36,37)/p+1/b33-25+/t28?,30-/m0/s1.
What are the key properties of [2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-phenylbutyl]-(N-benzyl-C-methylcarbonimidoyl)-dihydroxyphosphanium?
[2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-phenylbutyl]-(N-benzyl-C-methylcarbonimidoyl)-dihydroxyphosphanium has a molecular weight of 562.67 g/mol, XLogP of 5.86, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-phenylbutyl]-(N-benzyl-C-methylcarbonimidoyl)-dihydroxyphosphanium is sourced from PubChem (CID 91934753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).