
 CHEMBL412249

163165  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL412249

>  <PubChem CID>
10374110

>  <Formula>
C53H80N14O15S

>  <Molecular Weight>
1185.366000

>  <IUPAC Name>
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-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]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-7.1

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
CC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C1CCCN1C(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC3=CC=C(C=C3)O)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C53H80N14O15S/c1-29(43(72)59-30(2)44(73)63-37(52(81)82)14-9-22-58-53(56)57)60-50(79)41-15-10-23-67(41)51(80)36(20-24-83-3)62-48(77)39(27-42(70)71)65-46(75)35(13-7-8-21-54)61-47(76)38(26-31-11-5-4-6-12-31)64-49(78)40(28-68)66-45(74)34(55)25-32-16-18-33(69)19-17-32/h4-6,11-12,16-19,29-30,34-41,68-69H,7-10,13-15,20-28,54-55H2,1-3H3,(H,59,72)(H,60,79)(H,61,76)(H,62,77)(H,63,73)(H,64,78)(H,65,75)(H,66,74)(H,70,71)(H,81,82)(H4,56,57,58)/t29-,30+,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1

>  <InChI Key>
AVUWROMNAKGUPJ-ABXBZLCRSA-N

