
 CHEMBL413382

146149  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL413382

>  <PubChem CID>
44316163

>  <Formula>
C47H75N13O11

>  <Molecular Weight>
998.197000

>  <IUPAC Name>
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2R)-2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

>  <XlogP>
-4.1

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)CC(C(=O)O)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C3CCCN3C(=O)C4CCCN4C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4C(=O)[C@@H](CCCN=C(N)N)NC(=O)C(CCCCN)N

>  <InChI Std. ID>
InChI=1S/C47H75N13O11/c1-28(2)24-33(46(70)71)56-42(66)36-17-10-21-58(36)44(68)34(27-61)57-40(64)32(25-29-12-4-3-5-13-29)54-38(62)26-53-41(65)35-16-9-22-59(35)45(69)37-18-11-23-60(37)43(67)31(15-8-20-52-47(50)51)55-39(63)30(49)14-6-7-19-48/h3-5,12-13,28,30-37,61H,6-11,14-27,48-49H2,1-2H3,(H,53,65)(H,54,62)(H,55,63)(H,56,66)(H,57,64)(H,70,71)(H4,50,51,52)/t30?,31-,32+,33+,34+,35+,36+,37+/m1/s1

>  <InChI Key>
AGTPZUQKOYEAOH-IIVNDDJOSA-N

