Analyte Name

Des-D-Arg(1)-Icatibant

CAS Number

130334-60-0

Molecular Formula

C53H77N15O12S

Molecular Weight

1148.35

SMILES

O=C([C@@H]1N(CC2=CC=CC=C2C1)C([C@H](CO)NC([C@@H](NC(CNC([C@H]3N(C[C@@H](C3)O)C([C@H]4N(CCC4)C([C@H](CCCNC(N)=N)N)=O)=O)=O)=O)CC5=CC=CS5)=O)=O)N6[C@]7([H])[C@](CCCC7)([H])C[C@H]6C(N[C@H](C(O)=O)CCCNC(N)=N)=O

InChI

InChI=1S/C53H77N15O12S/c54-34(13-5-17-59-52(55)56)47(75)65-19-7-16-39(65)49(77)67-27-32(70)23-40(67)45(73)61-25-43(71)62-36(24-33-12-8-20-81-33)44(72)64-37(28-69)48(76)66-26-31-11-2-1-9-29(31)21-42(66)50(78)68-38-15-4-3-10-30(38)22-41(68)46(74)63-35(51(79)80)14-6-18-60-53(57)58/h1-2,8-9,11-12,20,30,32,34-42,69-70H,3-7,10,13-19,21-28,54H2,(H,61,73)(H,62,71)(H,63,74)(H,64,72)(H,79,80)(H4,55,56,59)(H4,57,58,60)/t30-,32+,34-,35-,36-,37-,38-,39-,40-,41-,42+/m0/s1

IUPAC

(2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-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

Country of Origin

CANADA

Product Type

API

Product Format

Neat