
 CHEMBL374912

168169  0  0  0  0  0  0  0  0999 V2000
    4.9133    3.9057    6.4804 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL374912

>  <PubChem CID>
10464012

>  <Formula>
C54H86N14O13S

>  <Molecular Weight>
1171.427000

>  <IUPAC Name>
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-2.5

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCSC)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC2=CC=C(C=C2)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=C(C=C2)O)N

>  <InChI Std. ID>
InChI=1S/C54H86N14O13S/c1-31(2)24-40(48(75)61-29-45(72)63-39(53(80)81)15-11-22-59-54(57)58)65-50(77)41(25-32(3)4)66-49(76)38(20-23-82-5)62-44(71)28-60-47(74)37(14-9-10-21-55)64-51(78)42(27-33-12-7-6-8-13-33)67-52(79)43(30-69)68-46(73)36(56)26-34-16-18-35(70)19-17-34/h6-8,12-13,16-19,31-32,36-43,69-70H,9-11,14-15,20-30,55-56H2,1-5H3,(H,60,74)(H,61,75)(H,62,71)(H,63,72)(H,64,78)(H,65,77)(H,66,76)(H,67,79)(H,68,73)(H,80,81)(H4,57,58,59)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1

>  <InChI Key>
VLTFYLYXMZPPGW-AQJXLSMYSA-N

