[2-(cyclobutylmethyl)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]-[[4-[(2-fluorophenyl)methyl]phenyl]methyl]phosphinic acid

C29H40FN2O4P — CID 54333772

IUPAC[2-(cyclobutylmethyl)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]-[[4-[(2-fluorophenyl)methyl]phenyl]methyl]phosphinic acid
SMILESCNC(=O)C(NC(=O)C(CC1CCC1)CP(=O)(O)Cc1ccc(Cc2ccccc2F)cc1)C(C)(C)C
InChIInChI=1S/C29H40FN2O4P/c1-29(2,3)26(28(34)31-4)32-27(33)24(17-20-8-7-9-20)19-37(35,36)18-22-14-12-21(13-15-22)16-23-10-5-6-11-25(23)30/h5-6,10-15,20,24,26H,7-9,16-19H2,1-4H3,(H,31,34)(H,32,33)(H,35,36)
InChIKeyTTZWROSODOHYKZ-UHFFFAOYSA-N
MW530.62 g/mol
LogP5.27
Rot. Bonds11

About [2-(cyclobutylmethyl)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]-[[4-[(2-fluorophenyl)methyl]phenyl]methyl]phosphinic acid

[2-(cyclobutylmethyl)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]-[[4-[(2-fluorophenyl)methyl]phenyl]methyl]phosphinic acid (PubChem CID 54333772) has the molecular formula C29H40FN2O4P and a molecular weight of 530.62 g/mol. Its IUPAC name is [2-(cyclobutylmethyl)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]-[[4-[(2-fluorophenyl)methyl]phenyl]methyl]phosphinic acid.

Molecular Properties

Compound Name[2-(cyclobutylmethyl)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]-[[4-[(2-fluorophenyl)methyl]phenyl]methyl]phosphinic acid
PubChem CID54333772
Molecular FormulaC29H40FN2O4P
Molecular Weight530.62 g/mol
Exact Mass530.27
IUPAC Name[2-(cyclobutylmethyl)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]-[[4-[(2-fluorophenyl)methyl]phenyl]methyl]phosphinic acid
SMILESCNC(=O)C(NC(=O)C(CC1CCC1)CP(=O)(O)Cc1ccc(Cc2ccccc2F)cc1)C(C)(C)C
InChIInChI=1S/C29H40FN2O4P/c1-29(2,3)26(28(34)31-4)32-27(33)24(17-20-8-7-9-20)19-37(35,36)18-22-14-12-21(13-15-22)16-23-10-5-6-11-25(23)30/h5-6,10-15,20,24,26H,7-9,16-19H2,1-4H3,(H,31,34)(H,32,33)(H,35,36)
InChIKeyTTZWROSODOHYKZ-UHFFFAOYSA-N
XLogP5.27
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclobutylmethyl)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]-[[4-[(2-fluorophenyl)methyl]phenyl]methyl]phosphinic acid?
The IUPAC name of [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) is [2-(cyclobutylmethyl)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]-[[4-[(2-fluorophenyl)methyl]phenyl]methyl]phosphinic acid.
What is the SMILES notation for [2-(cyclobutylmethyl)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]-[[4-[(2-fluorophenyl)methyl]phenyl]methyl]phosphinic acid?
The canonical SMILES for [2-(cyclobutylmethyl)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]-[[4-[(2-fluorophenyl)methyl]phenyl]methyl]phosphinic acid is CNC(=O)C(NC(=O)C(CC1CCC1)CP(=O)(O)Cc1ccc(Cc2ccccc2F)cc1)C(C)(C)C.
What is the InChIKey of [2-(cyclobutylmethyl)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]-[[4-[(2-fluorophenyl)methyl]phenyl]methyl]phosphinic acid?
The InChIKey is TTZWROSODOHYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN2O4P/c1-29(2,3)26(28(34)31-4)32-27(33)24(17-20-8-7-9-20)19-37(35,36)18-22-14-12-21(13-15-22)16-23-10-5-6-11-25(23)30/h5-6,10-15,20,24,26H,7-9,16-19H2,1-4H3,(H,31,34)(H,32,33)(H,35,36).
What are the key properties of [2-(cyclobutylmethyl)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]-[[4-[(2-fluorophenyl)methyl]phenyl]methyl]phosphinic acid?
[2-(cyclobutylmethyl)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]-[[4-[(2-fluorophenyl)methyl]phenyl]methyl]phosphinic acid has a molecular weight of 530.62 g/mol, XLogP of 5.27, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclobutylmethyl)-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]-[[4-[(2-fluorophenyl)methyl]phenyl]methyl]phosphinic acid is sourced from PubChem (CID 54333772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).