
 BDBM50333106

299300  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50333106

>  <PubChem CID>
91933711

>  <Formula>
C91H149N33O26

>  <Molecular Weight>
2121.398000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]pentanediamide

>  <XlogP>
-13.9

>  <Hydrogen Bond Donors>
33

>  <Hydrogen Bond Acceptors>
31

>  <Canonical SMILES>
CC(C(C(=O)NCC(=O)NC(CCCCNC(=O)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCNC(=O)C)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)N)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=O)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O

>  <InChI Std. ID>
InChI=1S/C91H149N33O26/c1-48(76(137)121-64(42-69(97)131)85(146)119-61(31-32-67(95)129)84(145)120-62(75(99)136)41-68(96)130)111-78(139)56(28-14-18-36-105-51(4)128)114-80(141)57(25-11-15-33-92)115-82(143)60(30-20-38-107-91(102)103)118-86(147)65(43-70(98)132)122-88(149)66(47-125)123-83(144)58(26-12-16-34-93)116-81(142)59(29-19-37-106-90(100)101)117-79(140)55(27-13-17-35-104-50(3)127)112-73(135)46-110-89(150)74(49(2)126)124-87(148)63(40-53-23-9-6-10-24-53)113-72(134)45-108-71(133)44-109-77(138)54(94)39-52-21-7-5-8-22-52/h5-10,21-24,48-49,54-66,74,125-126H,11-20,25-47,92-94H2,1-4H3,(H2,95,129)(H2,96,130)(H2,97,131)(H2,98,132)(H2,99,136)(H,104,127)(H,105,128)(H,108,133)(H,109,138)(H,110,150)(H,111,139)(H,112,135)(H,113,134)(H,114,141)(H,115,143)(H,116,142)(H,117,140)(H,118,147)(H,119,146)(H,120,145)(H,121,137)(H,122,149)(H,123,144)(H,124,148)(H4,100,101,106)(H4,102,103,107)/t48-,49+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,74-/m0/s1

>  <InChI Key>
QSILOQLGHIPERX-MPXQKGQPSA-N

