
 BDBM85013

142146  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  63   1  65  -1
M  END

>  <Chemical Name>
BDBM85013

>  <PubChem CID>
57339960

>  <Formula>
C50H66N12O12S2

>  <Molecular Weight>
1091.270000

>  <IUPAC Name>
(4S,7R,10S,13R,16S,19S)-10-(4-aminobutyl)-N-[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=C(C=C5)[N+](=O)[O-])N)C(=O)NC(C(C)O)C(=O)N

>  <Isomeric SMILES>
C[C@@H]([C@H](C(=O)N)NC(=O)[C@H]1CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)C(C)C)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC=C(C=C5)[N+](=O)[O-])N)O

>  <InChI Std. ID>
InChI=1S/C50H66N12O12S2/c1-26(2)41-50(72)59-40(49(71)61-42(27(3)63)43(53)65)25-76-75-24-39(58-44(66)34(52)20-28-11-15-31(16-12-28)62(73)74)48(70)56-37(21-29-13-17-32(64)18-14-29)46(68)57-38(22-30-23-54-35-9-5-4-8-33(30)35)47(69)55-36(45(67)60-41)10-6-7-19-51/h4-5,8-9,11-18,23,26-27,34,36-42,54,63-64H,6-7,10,19-22,24-25,51-52H2,1-3H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,72)(H,60,67)(H,61,71)/t27-,34-,36-,37-,38+,39+,40+,41+,42+/m0/s1

>  <InChI Key>
NCIPPDSFKHCPHA-SZQZSOLMSA-N

