
 CHEMBL2371582

191196  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2371582

>  <PubChem CID>
73347094

>  <Formula>
C68H91ClN16O15

>  <Molecular Weight>
1408.023000

>  <IUPAC Name>
(2R,8R,16S)-16-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[(4-chlorophenyl)methyl]-3,10,14,17-tetraoxo-1,4,9,13-tetrazacycloheptadecane-8-carboxamide

>  <XlogP>
0.5

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC3=CC=CC=C3C=C2)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C5CCCNC(=O)C(NC(=O)C(CC(=O)NCCC(=O)N5)NC(=O)C)CC6=CC=C(C=C6)Cl

>  <Isomeric SMILES>
C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC2=CC3=CC=CC=C3C=C2)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H]5CCCNC(=O)[C@H](NC(=O)[C@H](CC(=O)NCCC(=O)N5)NC(=O)C)CC6=CC=C(C=C6)Cl

>  <InChI Std. ID>
InChI=1S/C68H91ClN16O15/c1-37(2)30-49(61(94)79-48(13-8-27-75-68(71)72)67(100)85-29-9-14-55(85)66(99)76-38(3)58(70)91)80-63(96)52(34-42-15-20-43-10-5-6-11-44(43)31-42)82-62(95)51(33-41-18-23-46(88)24-19-41)83-65(98)54(36-86)84-60(93)47-12-7-26-74-59(92)50(32-40-16-21-45(69)22-17-40)81-64(97)53(77-39(4)87)35-57(90)73-28-25-56(89)78-47/h5-6,10-11,15-24,31,37-38,47-55,86,88H,7-9,12-14,25-30,32-36H2,1-4H3,(H2,70,91)(H,73,90)(H,74,92)(H,76,99)(H,77,87)(H,78,89)(H,79,94)(H,80,96)(H,81,97)(H,82,95)(H,83,98)(H,84,93)(H4,71,72,75)/t38-,47-,48+,49-,50-,51+,52-,53+,54+,55+/m1/s1

>  <InChI Key>
ATXBPKZAHVNQKF-CZNKSKAUSA-N

