
 CHEMBL3354600

138140  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3354600

>  <PubChem CID>
118720288

>  <Formula>
C46H67N11O12S2

>  <Molecular Weight>
1030.227000

>  <IUPAC Name>
(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-N-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSCCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N(CC3=CC=CS3)CC(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCCCC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N(CC3=CC=CS3)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

>  <InChI Std. ID>
InChI=1S/C46H67N11O12S2/c1-5-26(4)40-45(68)53-30(14-15-35(47)59)42(65)54-33(20-36(48)60)43(66)55-34(24-70-16-7-9-38(62)51-32(44(67)56-40)19-27-10-12-28(58)13-11-27)46(69)57(22-29-8-6-17-71-29)23-39(63)52-31(18-25(2)3)41(64)50-21-37(49)61/h6,8,10-13,17,25-26,30-34,40,58H,5,7,9,14-16,18-24H2,1-4H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,64)(H,51,62)(H,52,63)(H,53,68)(H,54,65)(H,55,66)(H,56,67)/t26-,30-,31-,32-,33-,34-,40-/m0/s1

>  <InChI Key>
BIIQLMRFKLOOEA-LZNUSVCISA-N

