
 CHEMBL3143278

137139  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3143278

>  <PubChem CID>
90663316

>  <Formula>
C49H65F2N13O8

>  <Molecular Weight>
1002.139000

>  <IUPAC Name>
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-amino-3-oxoheptanamide

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
13

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

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

>  <InChI Std. ID>
InChI=1S/C49H65F2N13O8/c1-28(2)24-38(45(70)61-37(7-5-23-58-48(54)55)44(69)60-36(6-4-22-52)41(66)27-42(53)67)62-46(71)39(25-31-12-19-35(20-13-31)59-49(56)57)63-47(72)40(26-32-10-17-34(51)18-11-32)64(29(3)65)43(68)21-14-30-8-15-33(50)16-9-30/h8-21,28,36-40H,4-7,22-27,52H2,1-3H3,(H2,53,67)(H,60,69)(H,61,70)(H,62,71)(H,63,72)(H4,54,55,58)(H4,56,57,59)/b21-14+/t36-,37-,38-,39-,40-/m0/s1

>  <InChI Key>
AFECTPYTZRVAKX-UAEMSBJMSA-N

