Icatibant
(2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular Identity
Icatibant
(2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID: 6918173
2D Structure
Properties
C59H89N19O13S
Molecular Formula
1304.50
Molecular Weight
g/mol
1303.6608
Exact Mass
Da
-6.4
XLogP
Drug-like (Lipinski: < 5)
552
TPSA
May have limited oral absorption
15
H-Bond Donors
18
H-Bond Acceptors
2720
Complexity
SMILES
Canonical SMILES
SMILES: C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CO)NC(=O)C(CC5=CC=CS5)NC(=O)CNC(=O)C6CC(CN6C(=O)C7CCCN7C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O)C(=O)NC(CCCN=C(N)N)C(=O)OIsomeric SMILES
SMILES: C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@H]3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CS5)NC(=O)CNC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H]7CCCN7C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)OSynonyms(20)
Icatibant130308-48-4icatibantoHOE1407PG89G35Q7DTXSID20903963L-Arginine, D-arginyl-L-arginyl-L-prolyl-trans-4-hydroxy-L-prolylglycyl-3-(2-thienyl)-L-alanyl-L-seryl-D-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-L-(2alpha,3abeta,7abeta)-octahydro-1H-indole-2-carbonyl-JE-049icatibantumRefChem:57034B06AC02DTXCID901331902(N-(N-(D-arginyl-DL-arginyl-DL-prolyl-(4R)-4-hydroxy-DL-prolyl-glycyl-3-(2-thienyl)-L-alanyl-L-seryl)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-(3aS,7aS)-octahydroindole-2-carbonyl)-L-arginineD-Arg(Hyp(3)-Thi(5)-D-Tic(7)-Oic(8))BKD-Arg(Hyp(3)-Thi(5)-L-Tic(7)-Oic(8))BK
Data from PubChem (NCBI)
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