
 CHEMBL3085807

179182  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3085807

>  <PubChem CID>
72712450

>  <Formula>
C60H88N18O13

>  <Molecular Weight>
1269.477000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]-4-oxobutanoyl]amino]-3-cyclohexylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide

>  <XlogP>
-1.1

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCNC(=NC)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)NNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC3CCCCC3)NC(=O)C(CC(=O)N)NC(=O)C(CC4=CN=CC=C4)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=NC)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)NNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@@H](CC4=CN=CC=C4)N

>  <InChI Std. ID>
InChI=1S/C60H88N18O13/c1-34(2)25-42(53(85)69-40(22-14-24-68-59(65)66-3)52(84)70-41(50(64)82)27-35-15-7-4-8-16-35)76-60(91)78-77-58(90)44(29-37-19-11-6-12-20-37)73-57(89)47(33-79)75-56(88)46(31-49(63)81)74-54(86)43(28-36-17-9-5-10-18-36)72-55(87)45(30-48(62)80)71-51(83)39(61)26-38-21-13-23-67-32-38/h4,6-8,11-13,15-16,19-21,23,32,34,36,39-47,79H,5,9-10,14,17-18,22,24-31,33,61H2,1-3H3,(H2,62,80)(H2,63,81)(H2,64,82)(H,69,85)(H,70,84)(H,71,83)(H,72,87)(H,73,89)(H,74,86)(H,75,88)(H,77,90)(H3,65,66,68)(H2,76,78,91)/t39-,40+,41+,42+,43+,44+,45-,46+,47+/m1/s1

>  <InChI Key>
AATIFZUMRHSDJB-BKYJBQPSSA-N

