
 CHEMBL173256

102102  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL173256

>  <PubChem CID>
44386219

>  <Formula>
C29H54N12O7

>  <Molecular Weight>
682.828000

>  <IUPAC Name>
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

>  <XlogP>
-6.500

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(C)C(=O)O)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CC[C@@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C29H54N12O7/c1-5-15(2)21(25(45)38-17(4)27(47)48)40-22(42)16(3)37-24(44)20-11-8-14-41(20)26(46)19(10-7-13-36-29(33)34)39-23(43)18(30)9-6-12-35-28(31)32/h15-21H,5-14,30H2,1-4H3,(H,37,44)(H,38,45)(H,39,43)(H,40,42)(H,47,48)(H4,31,32,35)(H4,33,34,36)/t15-,16+,17+,18+,19+,20+,21+/m1/s1

>  <InChI Key>
KLVHREMVWLHDIP-MQWPULPWSA-N

