
 CHEMBL3038094

177182  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3038094

>  <PubChem CID>
73351264

>  <Formula>
C57H87N19O13S

>  <Molecular Weight>
1278.503000

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

>  <XlogP>
-7.0

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
C1CCC(C1)N(CC(=O)NC(CCCN=C(N)N)C(=O)O)C(=O)C2CC3=CC=CC=C3CN2C(=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

>  <Isomeric SMILES>
C1CCC(C1)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)[C@H]2CC3=CC=CC=C3CN2C(=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

>  <InChI Std. ID>
InChI=1S/C57H87N19O13S/c58-37(15-5-19-65-55(59)60)47(81)71-38(16-6-20-66-56(61)62)50(84)73-22-8-18-42(73)52(86)76-29-35(78)25-43(76)49(83)68-27-45(79)70-40(26-36-14-9-23-90-36)48(82)72-41(31-77)51(85)75-28-33-11-2-1-10-32(33)24-44(75)53(87)74(34-12-3-4-13-34)30-46(80)69-39(54(88)89)17-7-21-67-57(63)64/h1-2,9-11,14,23,34-35,37-44,77-78H,3-8,12-13,15-22,24-31,58H2,(H,68,83)(H,69,80)(H,70,79)(H,71,81)(H,72,82)(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>
NQKCYHZQUCLNAV-URAHEWLWSA-N

