General Information of the Compound
| Compound ID |
CP0354849
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| Compound Name |
(3S,9S,12S,15S,21S,27R,30S,33S)-21-benzyl-30-[(4-carbamoylphenyl)methyl]-9-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-2,8,11,14,20,23,29,32-octaoxo-25-thia-1,7,10,13,19,22,28,31-octazapentacyclo[31.8.0.03,7.015,19.035,40]hentetraconta-35,37,39-triene-27-carboxamide
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| Formula |
C59H71N13O11S
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| Molecular Weight |
1170.364
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| Canonical SMILES |
NC(=N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@H](NC(=O)[C@H](Cc2ccc(cc2)C(N)=O)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C1=O)C(N)=O
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| InChI |
InChI=1S/C59H71N13O11S/c60-50(75)37-20-16-35(17-21-37)27-43-53(78)69-45(51(61)76)32-84-33-49(74)65-44(29-34-9-2-1-3-10-34)57(82)70-25-7-14-46(70)54(79)67-42(28-36-18-22-40(73)23-19-36)52(77)66-41(13-6-24-64-59(62)63)56(81)71-26-8-15-47(71)58(83)72-31-39-12-5-4-11-38(39)30-48(72)55(80)68-43/h1-5,9-12,16-23,41-48,73H,6-8,13-15,24-33H2,(H2,60,75)(H2,61,76)(H,65,74)(H,66,77)(H,67,79)(H,68,80)(H,69,78)(H4,62,63,64)/t41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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| InChIKey |
PJXHVXKTIBVWDS-VTWSTLNFSA-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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