
 CHEMBL3634922

197201  0  0  0  0  0  0  0  0999 V2000
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 98 99  1  0  0  0
 98192  1  0  0  0
 98193  1  0  0  0
 99194  1  0  0  0
 99195  1  0  0  0
100102  1  0  0  0
100101  2  0  0  0
102196  1  0  0  0
102197  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3634922

>  <PubChem CID>
122196445

>  <Formula>
C65H95N23O14

>  <Molecular Weight>
1422.622000

>  <IUPAC Name>
(6S,9S,12R)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-6,9-bis[3-(diaminomethylideneamino)propyl]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide

>  <XlogP>
-5.2

>  <Hydrogen Bond Donors>
20

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C(CCCN=C(N)N)NC(=O)C2CNC(=O)CC(C(=O)NC(C(=O)NC(C(=O)N2)CCCN=C(N)N)CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C5=CC=CC=C5)C(=O)NC(CCCCN)C(=O)N

>  <Isomeric SMILES>
C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)NC(=O)C2CNC(=O)C[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CCCN=C(N)N)CCCN=C(N)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)C5=CC=CC=C5)C(=O)N[C@@H](CCCCN)C(=O)N

>  <InChI Std. ID>
InChI=1S/C65H95N23O14/c66-26-8-7-17-41(53(67)93)81-61(101)49-21-12-30-88(49)62(102)44(20-11-29-76-65(72)73)84-60(100)48-34-77-50(90)33-47(59(99)83-42(18-9-27-74-63(68)69)56(96)82-43(57(97)87-48)19-10-28-75-64(70)71)86-58(98)46(31-37-13-3-1-4-14-37)80-52(92)36-78-51(91)35-79-55(95)45(32-38-22-24-40(89)25-23-38)85-54(94)39-15-5-2-6-16-39/h1-6,13-16,22-25,41-49,89H,7-12,17-21,26-36,66H2,(H2,67,93)(H,77,90)(H,78,91)(H,79,95)(H,80,92)(H,81,101)(H,82,96)(H,83,99)(H,84,100)(H,85,94)(H,86,98)(H,87,97)(H4,68,69,74)(H4,70,71,75)(H4,72,73,76)/t41-,42-,43-,44-,45-,46-,47+,48?,49-/m0/s1

>  <InChI Key>
CMGGMCDLCFXOSB-YZDZIJTDSA-N

