General Information of the Compound
| Compound ID |
CP0572075
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| Compound Name |
(3S,9S,12S,15S,21S,27R,30S,33S)-9-(4-aminobutyl)-21-benzyl-30-[[4-(4-carbamoylphenyl)phenyl]methyl]-12-(2-methylpropyl)-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 |
C62H77N11O10S
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| Molecular Weight |
1168.432
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@H](NC(=O)[C@H](Cc2ccc(cc2)-c2ccc(cc2)C(N)=O)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O)C(N)=O
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| InChI |
InChI=1S/C62H77N11O10S/c1-37(2)30-46-56(77)67-45(16-8-9-27-63)60(81)72-29-11-18-51(72)62(83)73-34-44-15-7-6-14-43(44)33-52(73)59(80)69-47(31-39-19-21-40(22-20-39)41-23-25-42(26-24-41)54(64)75)57(78)70-49(55(65)76)35-84-36-53(74)66-48(32-38-12-4-3-5-13-38)61(82)71-28-10-17-50(71)58(79)68-46/h3-7,12-15,19-26,37,45-52H,8-11,16-18,27-36,63H2,1-2H3,(H2,64,75)(H2,65,76)(H,66,74)(H,67,77)(H,68,79)(H,69,80)(H,70,78)/t45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
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| InChIKey |
BCIJIADGKCVCOI-XKIFMCPMSA-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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