
 CHEMBL1910324

142143  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1910324

>  <PubChem CID>
57392015

>  <Formula>
C45H71N13O13

>  <Molecular Weight>
1002.141000

>  <IUPAC Name>
(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3R)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

>  <XlogP>
-5.8

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC1=CN=CN1)C(=O)NC(CCCNC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCCN)C(=O)O)N

>  <Isomeric SMILES>
CC[C@@H](C)[C@H](C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@H](CC1=CN=CN1)C(=O)N[C@H](CCCNC(=O)N)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC2=CC=C(C=C2)O)C(=O)N[C@H](CCCCN)C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C45H71N13O13/c1-5-25(4)37(47)43(68)58-31(17-24(2)3)38(63)51-22-35(60)53-33(19-27-21-49-23-52-27)41(66)54-29(10-8-16-50-45(48)71)39(64)57-34(20-36(61)62)42(67)56-32(18-26-11-13-28(59)14-12-26)40(65)55-30(44(69)70)9-6-7-15-46/h11-14,21,23-25,29-34,37,59H,5-10,15-20,22,46-47H2,1-4H3,(H,49,52)(H,51,63)(H,53,60)(H,54,66)(H,55,65)(H,56,67)(H,57,64)(H,58,68)(H,61,62)(H,69,70)(H3,48,50,71)/t25-,29-,30-,31-,32-,33-,34-,37-/m1/s1

>  <InChI Key>
IVQBXMPXSLAIFC-OSMHAOILSA-N

