Analyte Name

(2R)-N-ethyl-1-(Nw-(2-hydroxyacetyl)-N2-(5-oxopyrrolidine-2-carbonyl)-L-histidyl-L-tryptophyl-L-seryl-D-tyrosyl-L-leucyl-D-leucylarginyl)pyrrolidine-2-carboxamide

Molecular Formula

C61 H86 N16 O14

Molecular Weight

1267.434

Accurate Mass

1266.651

SMILES

CCNC(=O)[C@H]1CCCN1C(=O)C(CCCNC(=N)NC(=O)CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc5cnc[nH]5)NC(=O)C6CCC(=O)N6

InChI

InChI=1S/C61H86N16O14/c1-6-64-59(90)49-14-10-22-77(49)60(91)42(13-9-21-65-61(62)76-51(82)31-79)69-53(84)43(23-33(2)3)70-54(85)44(24-34(4)5)71-55(86)45(25-35-15-17-38(80)18-16-35)72-58(89)48(30-78)75-56(87)46(26-36-28-66-40-12-8-7-11-39(36)40)73-57(88)47(27-37-29-63-32-67-37)74-52(83)41-19-20-50(81)68-41/h7-8,11-12,15-18,28-29,32-34,41-49,66,78-80H,6,9-10,13-14,19-27,30-31H2,1-5H3,(H,63,67)(H,64,90)(H,68,81)(H,69,84)(H,70,85)(H,71,86)(H,72,89)(H,73,88)(H,74,83)(H,75,87)(H3,62,65,76,82)/t41?,42?,43-,44+,45-,46+,47+,48+,49-/m1/s1

IUPAC

N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[1-[(2R)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-5-[[N-(2-hydroxyacetyl)carbamimidoyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat