General Information of the Compound
| Compound ID |
CP0473957
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| Compound Name |
(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-(diaminomethylideneamino)propyl]-7,13-bis(hydroxymethyl)-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-octazacyclotriacontane-4-carboxamide
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| Structure |
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| Formula |
C63H87N17O16S2
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| Molecular Weight |
1402.626
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| Canonical SMILES |
CC(C)[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)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/C63H87N17O16S2/c1-33(2)52-62(96)75-43(26-35-13-17-38(84)18-14-35)55(89)72-41(9-5-22-69-63(66)67)54(88)68-23-20-50(85)71-45(29-81)58(92)73-44(27-36-28-70-40-8-4-3-7-39(36)40)57(91)76-46(30-82)59(93)77-47(53(65)87)31-97-98-32-48(60(94)79-52)78-56(90)42(25-34-11-15-37(83)16-12-34)74-61(95)49-10-6-24-80(49)51(86)19-21-64/h3-4,7-8,11-18,28,33,41-49,52,70,81-84H,5-6,9-10,19-27,29-32,64H2,1-2H3,(H2,65,87)(H,68,88)(H,71,85)(H,72,89)(H,73,92)(H,74,95)(H,75,96)(H,76,91)(H,77,93)(H,78,90)(H,79,94)(H4,66,67,69)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,52-/m0/s1
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| InChIKey |
FHASZHUQQPMTFZ-WSCXZWOYSA-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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