
 CHEMBL3038102

180185  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3038102

>  <PubChem CID>
73346675

>  <Formula>
C58H89N19O13S

>  <Molecular Weight>
1292.530000

>  <IUPAC Name>
(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2S)-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]-benzylamino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-6.5

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
C1CCC2C(C1)CC(N2C(=O)CN(CC3=CC=CC=C3)C(=O)C(CO)NC(=O)C(CC4=CC=CS4)NC(=O)CNC(=O)C5CC(CN5C(=O)C6CCCN6C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
C1CCC2C(C1)C[C@H](N2C(=O)CN(CC3=CC=CC=C3)C(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=CS4)NC(=O)CNC(=O)[C@@H]5C[C@H](CN5C(=O)[C@@H]6CCCN6C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C58H89N19O13S/c59-37(15-6-20-66-56(60)61)48(82)71-38(16-7-21-67-57(62)63)53(87)75-23-9-19-43(75)54(88)76-30-35(79)26-44(76)50(84)69-28-46(80)70-40(27-36-14-10-24-91-36)49(83)73-41(32-78)52(86)74(29-33-11-2-1-3-12-33)31-47(81)77-42-18-5-4-13-34(42)25-45(77)51(85)72-39(55(89)90)17-8-22-68-58(64)65/h1-3,10-12,14,24,34-35,37-45,78-79H,4-9,13,15-23,25-32,59H2,(H,69,84)(H,70,80)(H,71,82)(H,72,85)(H,73,83)(H,89,90)(H4,60,61,66)(H4,62,63,67)(H4,64,65,68)/t34?,35-,37+,38+,39+,40+,41+,42?,43+,44+,45+/m1/s1

>  <InChI Key>
QJCPFCVGLREGMA-YGGXVMMGSA-N

