
 98395-75-6

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M  END

>  <Chemical Name>
98395-75-6

>  <PubChem CID>
10351235

>  <Formula>
C54H78N16O10

>  <Molecular Weight>
1111.320000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide

>  <XlogP>
-1.000

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)N

>  <InChI Std. ID>
InChI=1S/C54H78N16O10/c1-31(2)26-40(68-50(78)41(28-32-12-5-3-6-13-32)67-46(74)36(55)27-34-19-21-35(71)22-20-34)48(76)69-42(29-33-14-7-4-8-15-33)49(77)65-38(17-10-24-63-54(60)61)52(80)70-25-11-18-43(70)51(79)64-37(16-9-23-62-53(58)59)47(75)66-39(45(57)73)30-44(56)72/h3-8,12-15,19-22,31,36-43,71H,9-11,16-18,23-30,55H2,1-2H3,(H2,56,72)(H2,57,73)(H,64,79)(H,65,77)(H,66,75)(H,67,74)(H,68,78)(H,69,76)(H4,58,59,62)(H4,60,61,63)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1

>  <InChI Key>
WBWUFPXBZXKQCJ-AQJXLSMYSA-N

