Basic information
- CAS
104499-96-9- Standard SMILES
CN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCc1ccc(O)c([125I])c1- InChIKey
VPONZIGMMCEIDS-JHROSDENSA-N- Molecular formula
- C49H63IN8O13S
- Average molar mass
- 1,129 g/mol
- Monoisotopic mass
- 1,128.32816
Overview
RN given refers to the (125I)-labeled cpd
Names & identifiers
- Preferred name
- Substance P (5-11), N-alpha-(desamino-3-iodotyrosyl)-8-N-me-phe-5,6-asp-
- IUPAC
- (3S)-4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-2-[[(2S)-4-methyl-2-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]-4-oxobutanoic acid
- English name
- substance P (5-11), N-alpha-(desamino-3-iodotyrosyl)-8-N-me-Phe-5,6-Asp-
- Molecular formula
- C49H63IN8O13S
- Molecular weight
- 1130.03079
Names & synonyms
104499-96-9N-Methylphenylalanine(8)-substance P (5-11)Substance P (5-11), N-alpha-(desamino-3-iodotyrosyl)-8-N-me-phe-5,6-asp-N-alpha-(Desamino-3-iodotyrosyl)-8-mephe-5,6-asp-substance P (5-11)Substance P (5-11), N-alpha-(desamino-3-iodotyrosyl)-8-N-methylphenylalanine-5,6-asparagine-RefChem:186277125I BH-NH-Senktide
Database identifiers
- CAS
104499-96-9- PubChem CID
- 196380
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 353 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 30
- Heavy atoms
- 72
- Formal charge
- 0
- Complexity
- 1,840
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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