complement C3a, (Tyr-70-77)

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Basic information

CAS: 125753-03-9
Standard SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: MYJNAAHCNXENGH-FDRYRYEMSA-N
Molecular formula: C44H70N14O12
Average molar mass: 987.1 g/mol
Monoisotopic mass: 986.52976372

Overview

synthetic nonapeptide

Names & identifiers

Preferred name: complement C3a, (Tyr-70-77)
IUPAC: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
English name: complement 3a(Tyr-70-77)
Molecular formula: C44H70N14O12
Molecular weight: 987.11

Names & synonyms

Complement C3a, (Tyr-70-77)Complement 3a(tyr-70-77)125753-03-9C3a(Tyrosyl-70-77)Nonapeptide C3a(tyr-70-77)DTXSID00154870RefChem:127629DTXCID9077361(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acidL-Tyrosyl-L-alanyl-L-seryl-L-histidyl-L-leucylglycyl-L-leucyl-L-alanyl-N~5~-(diaminomethylidene)-L-ornithineL-Arginine, N2-[N-[N-[N-[N-[N-[N-(N-L-tyrosyl-L-alanyl)-L-seryl]-L-histidyl]-L-leucyl]glycyl]-L-leucyl]-L-alanyl]- (9CI)

Database identifiers

CAS: 125753-03-9
PubChem CID: 5487299
DTXSID: DTXSID00154870

Properties

Computed structural properties

XLogP: -4
Topological polar surface area: 430 Å²
Hydrogen bond donors: 15
Hydrogen bond acceptors: 15
Rotatable bonds: 30
Heavy atoms: 70
Formal charge: 0
Complexity: 1,790

Physicochemical properties

Density: 1.44 · 1.44±0.1 g/cm3(Predicted)
pka: 3.34 · 3.34±0.10(Predicted)

Related reactions

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Compound notes

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