
 CHEMBL2372168

151155  0  0  0  0  0  0  0  0999 V2000
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M  RAD  1  65   2
M  CHG  2  64   1  65  -1
M  END

>  <Chemical Name>
CHEMBL2372168

>  <PubChem CID>
73345647

>  <Formula>
C50H72N18O11

>  <Molecular Weight>
1101.241000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-azidophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-3.8

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=C(C=C5)N=[N+]=[N-])C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=C(C=C5)N=[N+]=[N-])C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C50H72N18O11/c51-32(11-4-20-57-49(52)53)45(75)68-24-8-15-39(68)47(77)67-23-6-13-37(67)43(73)59-27-40(70)60-34(25-29-9-2-1-3-10-29)41(71)63-36(28-69)46(76)66-22-7-14-38(66)44(74)62-35(26-30-16-18-31(19-17-30)64-65-56)42(72)61-33(48(78)79)12-5-21-58-50(54)55/h1-3,9-10,16-19,32-39,69H,4-8,11-15,20-28,51H2,(H,59,73)(H,60,70)(H,61,72)(H,62,74)(H,63,71)(H,78,79)(H4,52,53,57)(H4,54,55,58)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1

>  <InChI Key>
AWFNPGNZBKORSG-FDISYFBBSA-N

