
 CHEMBL1793955

145147  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1793955

>  <PubChem CID>
56678404

>  <Formula>
C46H72N14O11S2

>  <Molecular Weight>
1061.289000

>  <IUPAC Name>
(10R,13S,16S,19S,22S)-13-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-16-(3-amino-3-oxopropyl)-19-benzyl-22-[(2S)-butan-2-yl]-N-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carboxamide

>  <XlogP>
-2.8

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSC2(CCCCC2)CC(=O)N1)C(=O)N(C)CC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC2(CCCCC2)CC(=O)N1)C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C46H72N14O11S2/c1-4-26(2)38-43(70)57-30(20-27-12-7-5-8-13-27)41(68)55-29(15-16-33(47)61)40(67)56-31(21-34(48)62)42(69)58-32(25-72-73-46(22-36(64)59-38)17-9-6-10-18-46)44(71)60(3)24-37(65)54-28(14-11-19-52-45(50)51)39(66)53-23-35(49)63/h5,7-8,12-13,26,28-32,38H,4,6,9-11,14-25H2,1-3H3,(H2,47,61)(H2,48,62)(H2,49,63)(H,53,66)(H,54,65)(H,55,68)(H,56,67)(H,57,70)(H,58,69)(H,59,64)(H4,50,51,52)/t26-,28-,29-,30-,31-,32-,38-/m0/s1

>  <InChI Key>
FLYYNGHZBWJEHS-DHTODDSISA-N

