General Information of the Compound
| Compound ID |
CP0224716
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| Compound Name |
3-[(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-4-carbamoyl-7-(2-carboxyethyl)-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid
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| Structure |
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| Formula |
C67H91N17O18S2
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| Molecular Weight |
1486.7
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| Canonical SMILES |
CC(C)[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(O)=O)NC(=O)CCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCN
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| InChI |
InChI=1S/C67H91N17O18S2/c1-35(2)56-66(102)80-47(30-37-13-17-40(86)18-14-37)61(97)76-43(9-5-26-73-67(70)71)58(94)72-27-24-52(87)75-44(19-21-54(89)90)59(95)78-48(31-38-32-74-42-8-4-3-7-41(38)42)63(99)77-45(20-22-55(91)92)60(96)81-49(57(69)93)33-103-104-34-50(64(100)83-56)82-62(98)46(29-36-11-15-39(85)16-12-36)79-65(101)51-10-6-28-84(51)53(88)23-25-68/h3-4,7-8,11-18,32,35,43-51,56,74,85-86H,5-6,9-10,19-31,33-34,68H2,1-2H3,(H2,69,93)(H,72,94)(H,75,87)(H,76,97)(H,77,99)(H,78,95)(H,79,101)(H,80,102)(H,81,96)(H,82,98)(H,83,100)(H,89,90)(H,91,92)(H4,70,71,73)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,56-/m0/s1
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| InChIKey |
YRMVKBDHZZQQAJ-BRVDMHQTSA-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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