
 CHEMBL3142396

175181  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3142396

>  <PubChem CID>
90662945

>  <Formula>
C59H83N19O13S

>  <Molecular Weight>
1298.493000

>  <IUPAC Name>
(2S)-2-[[(2S)-1-[(3S)-2-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2R)-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]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3-dihydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-6.6

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
18

>  <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)N4CC5=CC=CC=C5CC4C(=O)N6C(CC7=CC=CC=C76)C(=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)N2CC(C[C@H]2C(=O)NCC(=O)N[C@@H](CC3=CC=CS3)C(=O)N[C@@H](CO)C(=O)N4CC5=CC=CC=C5C[C@H]4C(=O)N6[C@@H](CC7=CC=CC=C76)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C59H83N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-4,9-13,17,23,35,37-41,43-46,79-80H,5-8,14-16,18-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t35?,37-,38+,39-,40-,41-,43-,44-,45-,46-/m0/s1

>  <InChI Key>
CTAAIJRNOWQTDS-CRQLKRNVSA-N

