
 CHEMBL414963

202203  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL414963

>  <PubChem CID>
10534514

>  <Formula>
C62H104N22O14

>  <Molecular Weight>
1381.654000

>  <IUPAC Name>
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-methylphenyl)propyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide

>  <XlogP>
-6.3

>  <Hydrogen Bond Donors>
22

>  <Hydrogen Bond Acceptors>
20

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

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

>  <InChI Std. ID>
InChI=1S/C62H104N22O14/c1-35-20-22-40(23-21-35)28-41(65)30-71-31-48(87)74-32-50(89)78-46(29-39-14-6-5-7-15-39)58(96)84-51(38(4)86)60(98)75-33-49(88)76-36(2)53(91)80-45(19-13-27-73-62(69)70)56(94)82-43(17-9-11-25-64)57(95)83-47(34-85)59(97)77-37(3)54(92)81-44(18-12-26-72-61(67)68)55(93)79-42(52(66)90)16-8-10-24-63/h5-7,14-15,20-23,36-38,41-47,51,71,85-86H,8-13,16-19,24-34,63-65H2,1-4H3,(H2,66,90)(H,74,87)(H,75,98)(H,76,88)(H,77,97)(H,78,89)(H,79,93)(H,80,91)(H,81,92)(H,82,94)(H,83,95)(H,84,96)(H4,67,68,72)(H4,69,70,73)/t36-,37-,38+,41-,42-,43-,44-,45-,46-,47-,51-/m0/s1

>  <InChI Key>
MVVASLBYFFXKLS-NQVOXGLYSA-N

