
 CHEMBL415583

202203  0  0  0  0  0  0  0  0999 V2000
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 94195  1  0  0  0
 95 96  2  0  0  0
 95196  1  0  0  0
 96 97  1  0  0  0
 96197  1  0  0  0
 97 98  2  0  0  0
 97198  1  0  0  0
 98199  1  0  0  0
 99200  1  0  0  0
 99201  1  0  0  0
100202  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL415583

>  <PubChem CID>
10986100

>  <Formula>
C62H102N22O16

>  <Molecular Weight>
1411.636000

>  <IUPAC Name>
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide

>  <XlogP>
-7.0

>  <Hydrogen Bond Donors>
22

>  <Hydrogen Bond Acceptors>
21

>  <Canonical SMILES>
CC(C(C(=O)NCC(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC1=CC=C(C=C1)OC)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)N)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)OC)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O

>  <InChI Std. ID>
InChI=1S/C62H102N22O16/c1-34(76-48(88)32-75-60(99)50(36(3)86)84-58(97)45(29-38-20-22-39(100-4)23-21-38)78-49(89)31-73-47(87)30-74-54(93)40(65)28-37-14-6-5-7-15-37)52(91)80-44(19-13-27-72-62(69)70)56(95)82-42(17-9-11-25-64)57(96)83-46(33-85)59(98)77-35(2)53(92)81-43(18-12-26-71-61(67)68)55(94)79-41(51(66)90)16-8-10-24-63/h5-7,14-15,20-23,34-36,40-46,50,85-86H,8-13,16-19,24-33,63-65H2,1-4H3,(H2,66,90)(H,73,87)(H,74,93)(H,75,99)(H,76,88)(H,77,98)(H,78,89)(H,79,94)(H,80,91)(H,81,92)(H,82,95)(H,83,96)(H,84,97)(H4,67,68,71)(H4,69,70,72)/t34-,35-,36+,40-,41-,42-,43-,44-,45-,46-,50-/m0/s1

>  <InChI Key>
OKPRQZQDCAIBAO-CXKFIQIKSA-N

