
 CHEMBL2370038

190196  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2370038

>  <PubChem CID>
73353001

>  <Formula>
C63H95N19O13

>  <Molecular Weight>
1326.573000

>  <IUPAC Name>
(2S)-2-[[(2S)-1-[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2S,4S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]-methylamino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-5.7

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CN(CC(=O)N(C)C(CC1=CC=CC=C1)C(=O)NC(CO)C(=O)N2CC3=CC=CC=C3CC2C(=O)N4C5CCCCC5CC4C(=O)NC(CCCN=C(N)N)C(=O)O)C(=O)C6CC(CN6C(=O)C7CCCN7C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O

>  <Isomeric SMILES>
CN(CC(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N2CC3=CC=CC=C3C[C@@H]2C(=O)N4[C@@H](CC5C4CCCC5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)[C@@H]6C[C@@H](CN6C(=O)[C@@H]7CCCN7C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O

>  <InChI Std. ID>
InChI=1S/C63H95N19O13/c1-77(57(91)50-31-40(84)33-81(50)58(92)46-23-13-27-79(46)55(89)42(20-11-25-72-62(67)68)74-52(86)41(64)19-10-24-71-61(65)66)34-51(85)78(2)47(28-36-14-4-3-5-15-36)53(87)76-44(35-83)56(90)80-32-39-18-7-6-16-37(39)29-49(80)59(93)82-45-22-9-8-17-38(45)30-48(82)54(88)75-43(60(94)95)21-12-26-73-63(69)70/h3-7,14-16,18,38,40-50,83-84H,8-13,17,19-35,64H2,1-2H3,(H,74,86)(H,75,88)(H,76,87)(H,94,95)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/t38?,40-,41+,42-,43-,44-,45?,46-,47-,48-,49+,50-/m0/s1

>  <InChI Key>
AZCPBKMHORCIDE-HXSZPVNOSA-N

