
 CHEMBL435318

169171  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL435318

>  <PubChem CID>
10441383

>  <Formula>
C55H84N14O15S

>  <Molecular Weight>
1213.420000

>  <IUPAC Name>
(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-6.2

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C1CCCN1C(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC3=CC=C(C=C3)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C55H84N14O15S/c1-31(2)25-39(47(76)61-29-44(72)62-38(54(83)84)14-9-22-60-55(58)59)67-52(81)43-15-10-23-69(43)53(82)37(20-24-85-3)64-50(79)41(28-45(73)74)66-48(77)36(13-7-8-21-56)63-49(78)40(27-32-11-5-4-6-12-32)65-51(80)42(30-70)68-46(75)35(57)26-33-16-18-34(71)19-17-33/h4-6,11-12,16-19,31,35-43,70-71H,7-10,13-15,20-30,56-57H2,1-3H3,(H,61,76)(H,62,72)(H,63,78)(H,64,79)(H,65,80)(H,66,77)(H,67,81)(H,68,75)(H,73,74)(H,83,84)(H4,58,59,60)/t35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1

>  <InChI Key>
QWKCNFCCXZHLNS-GMIRWQTLSA-N

