Basic information
- CAS
93490-35-8- Standard SMILES
CC(C)C[C@H](NC(=O)[C@H](N)Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1cccc2ccccc12)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1- InChIKey
MIQZTLHFYKOILV-BGFPHKLRSA-N- Molecular formula
- C65H77N11O10
- Average molar mass
- 1,172.4 g/mol
- Monoisotopic mass
- 1,171.5854877
Overview
Npa is an unnatural amino acid isosteric with tryptophan, but more lipophilic & resistant to oxidation
Names & identifiers
- Preferred name
- substance P (4-11), Pro(4)-Npa(7,9)-Phe(11)-
- IUPAC
- (2S)-N-[(2S)-5-amino-1-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]-[(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-1,5-dioxopentan-2-yl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanediamide
- English name
- substance P (4-11), Pro(4)-Npa(7,9)-Phe(11)-
- Molecular formula
- C65H77N11O10
- Molecular weight
- 1172.37458
Names & synonyms
PNPSPSubstance P (4-11), pro(4)-npa(7,9)-phe(11)-93490-35-8DTXSID102394404-Pro-7,9-npa-11-phe-substance P (4-11)4-Prolyl-7,9-naphthylalanyl-11-phenylalanine-substance P (4-11)Substance P (4-11), prolyl(4)-naphthylalanyl(7,9)-phenylalanine(11)-L-Phenylalaninamide, D-prolyl-L-glutaminyl-L-glutaminyl-3-(1-naphthalenyl)-D-alanyl-L-phenylalanyl-3-(1-naphthalenyl)-D-alanyl-L-leucyl-, (3beta)-RefChem:186265DTXCID30161931(2S)-N-[(2S)-5-amino-1-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]-[(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-1,5-dioxopentan-2-yl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanediamideD-Prolyl-L-glutaminyl-N~1~-[(2S)-2-{[3-(naphthalen-1-yl)-D-alanyl]amino}-3-phenylpropanoyl]-N~1~-[(2S)-2-{[3-(naphthalen-1-yl)-D-alanyl-L-leucyl]amino}-3-phenylpropanoyl]-L-glutamamide
Database identifiers
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 350 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 29
- Heavy atoms
- 86
- Formal charge
- 0
- Complexity
- 2,310
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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