
 CHEMBL415138

156157  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL415138

>  <PubChem CID>
10441247

>  <Formula>
C49H77N15O15

>  <Molecular Weight>
1116.245000

>  <IUPAC Name>
(3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoic acid

>  <XlogP>
-4.8

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)N1CCCC1C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C49H77N15O15/c1-24(2)17-30(59-43(74)31(18-25(3)4)60-44(75)32(19-27-11-7-6-8-12-27)61-46(77)35(23-65)56-26(5)66)42(73)57-28(13-9-15-55-49(53)54)41(72)63-34(21-38(51)68)48(79)64-16-10-14-36(64)47(78)62-33(20-37(50)67)45(76)58-29(40(52)71)22-39(69)70/h6-8,11-12,24-25,28-36,65H,9-10,13-23H2,1-5H3,(H2,50,67)(H2,51,68)(H2,52,71)(H,56,66)(H,57,73)(H,58,76)(H,59,74)(H,60,75)(H,61,77)(H,62,78)(H,63,72)(H,69,70)(H4,53,54,55)/t28-,29-,30-,31-,32-,33-,34-,35-,36-/m0/s1

>  <InChI Key>
AVTFQUDWSRPPSJ-VXJRNSOOSA-N

