
 CHEMBL2370320

156161  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2370320

>  <PubChem CID>
10328857

>  <Formula>
C59H74N12O11

>  <Molecular Weight>
1127.314000

>  <IUPAC Name>
(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CC3=CC=CC=C3C=C2)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)[C@@H](CC2=CC3=CC=CC=C3C=C2)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C59H74N12O11/c1-34(2)26-45(52(76)66-44(14-8-24-63-59(61)62)58(82)71-25-9-15-50(71)57(81)64-32-51(60)75)67-55(79)48(31-38-17-21-40-11-5-7-13-42(40)28-38)68-54(78)47(29-36-18-22-43(74)23-19-36)69-56(80)49(33-72)70-53(77)46(65-35(3)73)30-37-16-20-39-10-4-6-12-41(39)27-37/h4-7,10-13,16-23,27-28,34,44-50,72,74H,8-9,14-15,24-26,29-33H2,1-3H3,(H2,60,75)(H,64,81)(H,65,73)(H,66,76)(H,67,79)(H,68,78)(H,69,80)(H,70,77)(H4,61,62,63)/t44-,45-,46+,47-,48+,49-,50-/m0/s1

>  <InChI Key>
BAVDQVRNWQHZIK-LJDQXCCASA-N

