
 CHEMBL3350763

171176  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3350763

>  <PubChem CID>
118719116

>  <Formula>
C57H80N20O13S

>  <Molecular Weight>
1285.454000

>  <IUPAC Name>
(2R)-2-[[2-[3-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-6.5

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)C(=O)N2CC(CC2C(=O)NCC(=O)NC(CC3=CC=CS3)C(=O)NC(CO)C(=O)NC4C(=O)N(C5=CC=CC=C5C(=N4)C6=CC=CC=C6)CC(=O)NC(CCCN=C(N)N)C(=O)O)O

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)C(=O)N2C[C@@H](C[C@H]2C(=O)NCC(=O)N[C@@H](CC3=CC=CS3)C(=O)N[C@@H](CO)C(=O)NC4C(=O)N(C5=CC=CC=C5C(=N4)C6=CC=CC=C6)CC(=O)N[C@H](CCCN=C(N)N)C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C57H80N20O13S/c58-35(15-6-20-65-55(59)60)47(82)71-36(16-7-21-66-56(61)62)51(86)75-23-9-19-41(75)52(87)76-28-32(79)25-42(76)50(85)68-27-43(80)70-38(26-33-13-10-24-91-33)48(83)72-39(30-78)49(84)74-46-53(88)77(29-44(81)69-37(54(89)90)17-8-22-67-57(63)64)40-18-5-4-14-34(40)45(73-46)31-11-2-1-3-12-31/h1-5,10-14,18,24,32,35-39,41-42,46,78-79H,6-9,15-17,19-23,25-30,58H2,(H,68,85)(H,69,81)(H,70,80)(H,71,82)(H,72,83)(H,74,84)(H,89,90)(H4,59,60,65)(H4,61,62,66)(H4,63,64,67)/t32-,35-,36+,37-,38+,39+,41+,42+,46?/m1/s1

>  <InChI Key>
CPACMRSWYNTECZ-AEEJWFFFSA-N

