
 CHEMBL3278580

150152  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3278580

>  <PubChem CID>
90680317

>  <Formula>
C48H77N13O12

>  <Molecular Weight>
1028.223000

>  <IUPAC Name>
(2S)-N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide

>  <XlogP>
-0.7

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)NCC)NC(=O)C3CCC(=O)N3

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)NCC)NC(=O)[C@@H]3CCC(=O)N3

>  <InChI Std. ID>
InChI=1S/C48H77N13O12/c1-8-26(5)38(60-41(67)31-18-19-37(64)55-31)46(72)54-28(7)40(66)59-35(24-62)44(70)58-34(23-29-14-16-30(63)17-15-29)42(68)53-27(6)39(65)57-33(22-25(3)4)43(69)56-32(12-10-20-52-48(49)50)47(73)61-21-11-13-36(61)45(71)51-9-2/h14-17,25-28,31-36,38,62-63H,8-13,18-24H2,1-7H3,(H,51,71)(H,53,68)(H,54,72)(H,55,64)(H,56,69)(H,57,65)(H,58,70)(H,59,66)(H,60,67)(H4,49,50,52)/t26-,27+,28-,31-,32-,33-,34-,35-,36-,38-/m0/s1

>  <InChI Key>
AKKFSKOBWJUSQH-QNHAFJONSA-N

