
 CHEMBL3038101

173177  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3038101

>  <PubChem CID>
73349742

>  <Formula>
C57H83N19O13S

>  <Molecular Weight>
1274.471000

>  <IUPAC Name>
(2S)-2-[[2-(N-[(2R)-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]amino]-3-phenylpropanoyl]anilino)acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-6.5

>  <Hydrogen Bond Donors>
16

>  <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)NC(CC4=CC=CC=C4)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)O)C5=CC=CC=C5)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)N[C@H](CC4=CC=CC=C4)C(=O)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C5=CC=CC=C5)O

>  <InChI Std. ID>
InChI=1S/C57H83N19O13S/c58-37(17-7-21-65-55(59)60)47(81)71-38(18-8-22-66-56(61)62)51(85)74-24-10-20-43(74)53(87)76-30-35(78)27-44(76)50(84)68-29-45(79)70-40(28-36-16-11-25-90-36)48(82)73-42(32-77)49(83)72-41(26-33-12-3-1-4-13-33)52(86)75(34-14-5-2-6-15-34)31-46(80)69-39(54(88)89)19-9-23-67-57(63)64/h1-6,11-16,25,35,37-44,77-78H,7-10,17-24,26-32,58H2,(H,68,84)(H,69,80)(H,70,79)(H,71,81)(H,72,83)(H,73,82)(H,88,89)(H4,59,60,65)(H4,61,62,66)(H4,63,64,67)/t35-,37+,38+,39+,40+,41-,42+,43+,44+/m1/s1

>  <InChI Key>
IOCSIPDFGKMCIL-QSBTYHCNSA-N

