N-[(2s)-4-amino-1-[[(3r)-1-[[(2s)-4-amino-1-oxo-1-[[(3s,6r,9s,12s,15r,18s,21s)-6,9,18-tris(2-aminoethyl)-12-butan-2-yl-3-(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide

Structural Information

Molecular Formula

C₅₃H₁₀₀N₁₆O₁₃

SMILES

CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)NC([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)C(C)CC)CCN)CCN)C(C)O

InChI

InChI=1S/C53H100N16O13/c1-9-29(5)13-11-12-14-40(72)60-33(15-21-54)48(77)69-43(32(8)71)53(82)65-36(18-24-57)45(74)63-38-20-26-59-51(80)42(31(7)70)68-49(78)37(19-25-58)62-44(73)35(17-23-56)64-52(81)41(30(6)10-2)67-50(79)39(27-28(3)4)66-46(75)34(16-22-55)61-47(38)76/h28-39,41-43,70-71H,9-27,54-58H2,1-8H3,(H,59,80)(H,60,72)(H,61,76)(H,62,73)(H,63,74)(H,64,81)(H,65,82)(H,66,75)(H,67,79)(H,68,78)(H,69,77)/t29?,30?,31?,32-,33+,34+,35+,36+,37-,38+,39-,41+,42+,43?/m1/s1

InChIKey

CQLCVUOURZVYSE-FUXMXFBNSA-N

Compound name

N-[(2S)-4-amino-1-[[(3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6R,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-butan-2-yl-3-(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide

Related CIDs

• CID 65155