
 CHEMBL413730

139142  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL413730

>  <PubChem CID>
44324720

>  <Formula>
C51H64N10O14

>  <Molecular Weight>
1041.129000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-0.7

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(=O)O)N

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C51H64N10O14/c1-27(2)43(61-48(72)41(25-31-11-19-35(65)20-12-31)59-46(70)38(22-28-5-13-32(62)14-6-28)57-44(68)36(52)26-42(66)67)49(73)60-40(24-30-9-17-34(64)18-10-30)47(71)58-39(23-29-7-15-33(63)16-8-29)45(69)56-37(50(74)75)4-3-21-55-51(53)54/h5-20,27,36-41,43,62-65H,3-4,21-26,52H2,1-2H3,(H,56,69)(H,57,68)(H,58,71)(H,59,70)(H,60,73)(H,61,72)(H,66,67)(H,74,75)(H4,53,54,55)/t36-,37-,38-,39-,40-,41-,43-/m0/s1

>  <InChI Key>
LIBMVZSNXFIDIR-PDSARRMPSA-N

