Vespakinin-X

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

Also Known As: Vespakinin-X|Phyllokinin, N2-L-alanyl-11-L-valine-|Ala-arg-pro-pro-gly-phe-ser-pro-phe-arg-ile-val|(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-h|l-alanyl-n5-(diaminomethylidene)-l-ornithyl-l-prolyl-l-prolylglycyl-l-phenylalanyl-l-seryl-l-prolyl-l-phenylalanyl-n5-(diaminomethylidene)-l-ornithyl-l-isoleucyl-l-valine|(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-5-carbamimidamidopentanamido]-3-methylpentanamido]-3-methylbutanoic acid|(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid|L-Alanyl-N~5~-(diaminomethylidene)-L-ornithyl-L-prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-L-phenylalanyl-N~5~-(diaminomethylidene)-L-ornithyl-L-isoleucyl-L-valine

Molecular Formula	C64H98N18O14
Molecular Weight	1342.751 g/mol
LogP	-3.3
Topological Polar Surface Area	506.0 Ų
Hydrogen Bond Donors	15
Hydrogen Bond Acceptors	17
Rotatable Bonds	36
Exact Mass	1342.751
Monoisotopic Mass	1342.751
Heavy Atoms	96
Complexity	2730.0

Chemical Identifiers

CAS Number	72647-96-2
SMILES	CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N
InChIKey	JTBMXLQHBVQUQA-JBCSUPIXSA-N