General Information of the Compound
| Compound ID |
CP0954573
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| Compound Name |
(2S)-1-[(3R,11R,14S,17S,20S,23S)-3-[[(3S,6S,9S,12S,15S,18R,26R,29S,32S,35S)-18-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-9-(3-amino-3-oxo-propyl)-3-(carboxymethyl)-12-(3-guanidinopropyl)-15,32-bis(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-29-isobutyl-2,5,8,11,14,17,22,28,31,34-decaoxo-20,24-dithia-1,4,7,10,13,16,27,30,33-nonazabicyclo[33.3.0]octatriacontane-26-carbonyl]amino]-20-(3-amino-3-oxo-propyl)-17-(3-guanidinopropyl)-14-[(1R)-1-hydroxyethyl]-2,7,13,16,19,22-hexaoxo-5,9-dithia-1,12,15,18,21-pentazabicyclo[21.3.0]hexacosane-11-carbonyl]pyrrolidine-2-carboxylic acid
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| Structure |
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| Formula |
C91H139N27O28S5
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| Molecular Weight |
2219.609
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| Canonical SMILES |
CSCC[C@H](N)C(=O)N[C@H]1CSCC(=O)CSC[C@@H](C(=O)N[C@H]2CSCC(=O)CSC[C@@H](C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C2=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC1=O
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| InChI |
InChI=1S/C91H139N27O28S5/c1-44(2)30-56-77(133)112-62(82(138)113-63-42-150-38-48(123)39-151-43-64(88(144)118-28-11-18-67(118)89(145)146)114-85(141)71(45(3)121)115-76(132)53(15-8-25-100-91(97)98)102-74(130)55(20-22-69(94)125)105-83(139)65-16-10-27-117(65)87(63)143)41-149-37-47(122)36-148-40-61(111-72(128)50(92)23-29-147-4)81(137)109-59(34-119)79(135)103-52(14-7-24-99-90(95)96)73(129)104-54(19-21-68(93)124)75(131)107-57(31-46-33-101-51-13-6-5-12-49(46)51)78(134)108-58(32-70(126)127)86(142)116-26-9-17-66(116)84(140)110-60(35-120)80(136)106-56/h5-6,12-13,33,44-45,50,52-67,71,101,119-121H,7-11,14-32,34-43,92H2,1-4H3,(H2,93,124)(H2,94,125)(H,102,130)(H,103,135)(H,104,129)(H,105,139)(H,106,136)(H,107,131)(H,108,134)(H,109,137)(H,110,140)(H,111,128)(H,112,133)(H,113,138)(H,114,141)(H,115,132)(H,126,127)(H,145,146)(H4,95,96,99)(H4,97,98,100)/t45-,50+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,71+/m1/s1
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| InChIKey |
UJIXDVQZFYYXNE-QWDQECCDSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound