PD 154740
Basic information
- CAS
159614-69-4- Standard SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)[C@@](C)(Cc1ccccc1)NCCCCCCCCO- InChIKey
LLSVPRQAIHTVBK-QVWWMRLHSA-N- Molecular formula
- C32H47N3O5
- Average molar mass
- 553.7 g/mol
- Monoisotopic mass
- 553.35157161
Overview
structure given in first source; RN given refers to (L,D)-isomer
Names & identifiers
- Preferred name
- PD 154740
- IUPAC
- tert-butyl N-[(2S)-1-[[(2R)-2-(8-hydroxyoctylamino)-2-methyl-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
- English name
- PD 154740
- Molecular formula
- C32H47N3O5
- Molecular weight
- 553.73
Names & synonyms
PD 154740159614-69-4tert-butyl N-[(2S)-1-[[(2R)-2-(8-hydroxyoctylamino)-2-methyl-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamatePD-154740tert-butyl N-((2S)-1-(((2R)-2-(8-hydroxyoctylamino)-2-methyl-3-phenylpropanoyl)amino)-1-oxo-3-phenylpropan-2-yl)carbamateRefChem:170541(1-(1-(8-Hydroxyoctylcarbamoyl)-1-methyl-2-phenylethylcarbamoyl)-2-phenylethyl)carbamic acid tert-butyl esterGTPL5766SCHEMBL30627974DTXSID60936139Q27088265(2S)-2-{[tert-Butoxy(hydroxy)methylidene]amino}-N-[N-(8-hydroxyoctyl)-alpha-methyl-D-phenylalanyl]-3-phenylpropanimidic acid
Show more names
2-{[tert-Butoxy(hydroxy)methylidene]amino}-N-[N-(8-hydroxyoctyl)-alpha-methylphenylalanyl]-3-phenylpropanimidic acid
Database identifiers
- CAS
159614-69-4
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 18
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 756
Physicochemical properties
- Boiling point
- 789.216 · 789.216±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.103 · 1.103±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.284 · 11.284±0.46(predicted)
Chemistry & industry
Applications
DescriptionPD 154740 is a tachykinin neurokinin3 (NK3) antagonist.
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Related reactions
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Compound notes
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