
 BDBM50442547

281291  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50442547

>  <PubChem CID>
91898584

>  <Formula>
C104H138N24O15

>  <Molecular Weight>
1964.401000

>  <IUPAC Name>
N'-[2-[2-aminoethyl-[2-[[4-[6-[[N-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamoylamino]hexylamino]-4-oxobutanoyl]amino]ethyl]amino]ethyl]-N-[6-[[N-[(4S)-5-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethylamino]-5-oxo-4-[[2-[1-[2-oxo-2-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]ethyl]cyclopentyl]acetyl]amino]pentyl]carbamimidoyl]carbamoylamino]hexyl]butanediamide

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
19

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
C1CCC(C1)(CC(=O)NC(CCCNC(=N)NC(=O)NCCCCCCNC(=O)CCC(=O)NCCN(CCN)CCNC(=O)CCC(=O)NCCCCCCNC(=O)NC(=N)NCCCC(C(=O)NCC2=CC=C(C=C2)O)NC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NCCN5C(=O)N(N(C5=O)C6=CC=CC=C6)C7=CC=CC=C7)CC(=O)N8CCN(CC8)C9C1=CC=CC=C1C(=O)NC1=CC=CC=C91

>  <Isomeric SMILES>
C1CCC(C1)(CC(=O)N[C@@H](CCCNC(=N)NC(=O)NCCCCCCNC(=O)CCC(=O)NCCN(CCN)CCNC(=O)CCC(=O)NCCCCCCNC(=O)NC(=N)NCCC[C@H](C(=O)NCC2=CC=C(C=C2)O)NC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NCCN5C(=O)N(N(C5=O)C6=CC=CC=C6)C7=CC=CC=C7)CC(=O)N8CCN(CC8)C9C1=CC=CC=C1C(=O)NC1=CC=CC=C91

>  <InChI Std. ID>
InChI=1S/C104H138N24O15/c105-53-63-123(65-61-111-89(133)50-48-87(131)109-55-24-2-4-26-57-116-101(141)122-99(107)114-59-28-42-85(96(138)117-73-74-43-45-79(129)46-44-74)120-97(139)92(75-29-9-5-10-30-75)76-31-11-6-12-32-76)64-60-110-88(132)49-47-86(130)108-54-23-1-3-25-56-115-100(140)121-98(106)113-58-27-41-84(95(137)112-62-66-126-102(142)127(77-33-13-7-14-34-77)128(103(126)143)78-35-15-8-16-36-78)118-90(134)71-104(51-21-22-52-104)72-91(135)124-67-69-125(70-68-124)93-80-37-17-18-38-81(80)94(136)119-83-40-20-19-39-82(83)93/h5-20,29-40,43-46,84-85,92-93,129H,1-4,21-28,41-42,47-73,105H2,(H,108,130)(H,109,131)(H,110,132)(H,111,133)(H,112,137)(H,117,138)(H,118,134)(H,119,136)(H,120,139)(H4,106,113,115,121,140)(H4,107,114,116,122,141)/t84-,85+,93?/m0/s1

>  <InChI Key>
AAMNZEOCWRFJIP-SMDWPYIJSA-N

