
 CHEMBL2181301

154156  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2181301

>  <PubChem CID>
71461062

>  <Formula>
C51H78N14O11

>  <Molecular Weight>
1063.272000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]butanediamide

>  <XlogP>
-1.0

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)N

>  <InChI Std. ID>
InChI=1S/C51H78N14O11/c1-28(2)22-36(47(73)59-34(18-12-20-57-51(55)56)45(71)60-35(42(54)68)24-31-14-8-6-9-15-31)63-49(75)40-19-13-21-65(40)50(76)39(23-29(3)4)64-48(74)38(26-41(53)67)61-43(69)30(5)58-46(72)37(62-44(70)33(52)27-66)25-32-16-10-7-11-17-32/h6-11,14-17,28-30,33-40,66H,12-13,18-27,52H2,1-5H3,(H2,53,67)(H2,54,68)(H,58,72)(H,59,73)(H,60,71)(H,61,69)(H,62,70)(H,63,75)(H,64,74)(H4,55,56,57)/t30-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1

>  <InChI Key>
XSQPTZBZDXKPKC-KYHHBYFOSA-N

