
 CHEMBL3038103

179183  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3038103

>  <PubChem CID>
73355813

>  <Formula>
C55H91N19O13S

>  <Molecular Weight>
1258.513000

>  <IUPAC Name>
(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-cyclopentylacetyl]-cyclohexylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-6.3

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
C1CCC(CC1)N(CC(=O)NC(CCCN=C(N)N)C(=O)O)C(=O)C(C2CCCC2)NC(=O)C(CO)NC(=O)C(CC3=CC=CS3)NC(=O)CNC(=O)C4CC(CN4C(=O)C5CCCN5C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O

>  <Isomeric SMILES>
C1CCC(CC1)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)[C@@H](C2CCCC2)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N)O

>  <InChI Std. ID>
InChI=1S/C55H91N19O13S/c56-35(16-6-20-63-53(57)58)45(79)69-36(17-7-21-64-54(59)60)49(83)72-23-9-19-40(72)50(84)74-28-33(76)25-41(74)48(82)66-27-42(77)68-38(26-34-15-10-24-88-34)46(80)70-39(30-75)47(81)71-44(31-11-4-5-12-31)51(85)73(32-13-2-1-3-14-32)29-43(78)67-37(52(86)87)18-8-22-65-55(61)62/h10,15,24,31-33,35-41,44,75-76H,1-9,11-14,16-23,25-30,56H2,(H,66,82)(H,67,78)(H,68,77)(H,69,79)(H,70,80)(H,71,81)(H,86,87)(H4,57,58,63)(H4,59,60,64)(H4,61,62,65)/t33-,35+,36+,37+,38+,39+,40+,41+,44-/m1/s1

>  <InChI Key>
UMNBFHMYNMLTCX-YRJLALSUSA-N

