(4-benzylphenyl)methyl-[(2S)-2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid

C28H41N2O4P — CID 57031229

IUPAC(4-benzylphenyl)methyl-[(2S)-2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid
SMILESCNC(=O)[C@H](NC(=O)[C@H](CC(C)C)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIInChI=1S/C28H41N2O4P/c1-20(2)16-24(26(31)30-25(27(32)29-6)28(3,4)5)19-35(33,34)18-23-14-12-22(13-15-23)17-21-10-8-7-9-11-21/h7-15,20,24-25H,16-19H2,1-6H3,(H,29,32)(H,30,31)(H,33,34)/t24-,25+/m1/s1
InChIKeyKATBPZLMXQIZLF-RPBOFIJWSA-N
MW500.62 g/mol
LogP4.99
Rot. Bonds11

About (4-benzylphenyl)methyl-[(2S)-2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid

(4-benzylphenyl)methyl-[(2S)-2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid (PubChem CID 57031229) has the molecular formula C28H41N2O4P and a molecular weight of 500.62 g/mol. Its IUPAC name is (4-benzylphenyl)methyl-[(2S)-2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid.

Molecular Properties

Compound Name(4-benzylphenyl)methyl-[(2S)-2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid
PubChem CID57031229
Molecular FormulaC28H41N2O4P
Molecular Weight500.62 g/mol
Exact Mass500.28
IUPAC Name(4-benzylphenyl)methyl-[(2S)-2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid
SMILESCNC(=O)[C@H](NC(=O)[C@H](CC(C)C)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIInChI=1S/C28H41N2O4P/c1-20(2)16-24(26(31)30-25(27(32)29-6)28(3,4)5)19-35(33,34)18-23-14-12-22(13-15-23)17-21-10-8-7-9-11-21/h7-15,20,24-25H,16-19H2,1-6H3,(H,29,32)(H,30,31)(H,33,34)/t24-,25+/m1/s1
InChIKeyKATBPZLMXQIZLF-RPBOFIJWSA-N
XLogP4.99
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-phenylbutyl]-[[4-[(2-methoxyphenyl)methyl]phenyl]methyl]phosphinic acid
CID 74991938
[2-(cyclobutylmethyl)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]-[[4-[(2-fluorophenyl)methyl]phenyl]methyl]phosphinic acid
CID 54333772
(3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 10523588
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
CID 146157832
[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl-[2-[[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid
CID 70290859
benzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate
CID 67913095
benzyl 3-amino-4-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoate
CID 70143300
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]-2-(2-phenylethyl)butanamide
CID 85472914
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(naphthalen-2-ylmethylamino)butanediamide
CID 11798586
[(3R)-2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 67864234
[(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 67863335
4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-sulfanylphenyl)methyl]pentanamide
CID 73081829

Frequently Asked Questions

What is the IUPAC name of (4-benzylphenyl)methyl-[(2S)-2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid?
The IUPAC name of (4-benzylphenyl)methyl-[(2S)-2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid (CID 57031229) is (4-benzylphenyl)methyl-[(2S)-2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid.
What is the SMILES notation for (4-benzylphenyl)methyl-[(2S)-2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid?
The canonical SMILES for (4-benzylphenyl)methyl-[(2S)-2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid is CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C.
What is the InChIKey of (4-benzylphenyl)methyl-[(2S)-2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid?
The InChIKey is KATBPZLMXQIZLF-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H41N2O4P/c1-20(2)16-24(26(31)30-25(27(32)29-6)28(3,4)5)19-35(33,34)18-23-14-12-22(13-15-23)17-21-10-8-7-9-11-21/h7-15,20,24-25H,16-19H2,1-6H3,(H,29,32)(H,30,31)(H,33,34)/t24-,25+/m1/s1.
What are the key properties of (4-benzylphenyl)methyl-[(2S)-2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid?
(4-benzylphenyl)methyl-[(2S)-2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid has a molecular weight of 500.62 g/mol, XLogP of 4.99, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylphenyl)methyl-[(2S)-2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-4-methylpentyl]phosphinic acid is sourced from PubChem (CID 57031229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).