General Information of the Compound
| Compound ID |
CP0395006
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S,5S,9S,14S,17S,20S)-20-(4-aminobutyl)-14-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-17-(hydroxymethyl)-5-(1H-imidazol-4-ylmethyl)-3,6,11,15,18,21,28-heptaoxo-1,4,7,10,16,19,22-heptazacyclooctacosane-9-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
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| Structure |
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| Formula |
C96H156N32O25
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| Molecular Weight |
2158.503
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
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| InChI |
InChI=1S/C96H156N32O25/c1-8-50(5)75(127-88(147)69-46-112-80(139)66(43-55-45-107-48-113-55)122-81(140)60(19-15-37-109-94(101)102)114-73(135)22-11-10-14-36-108-79(138)59(18-12-13-35-97)117-89(148)70(47-129)125-85(144)64(32-34-74(136)115-69)116-78(137)58(98)41-53-23-27-56(131)28-24-53)90(149)123-67(44-72(100)134)86(145)121-65(40-49(3)4)87(146)126-76(51(6)9-2)91(150)128-77(52(7)130)92(151)120-62(21-17-39-111-96(105)106)82(141)119-63(31-33-71(99)133)84(143)118-61(20-16-38-110-95(103)104)83(142)124-68(93(152)153)42-54-25-29-57(132)30-26-54/h23-30,45,48-52,58-70,75-77,129-132H,8-22,31-44,46-47,97-98H2,1-7H3,(H2,99,133)(H2,100,134)(H,107,113)(H,108,138)(H,112,139)(H,114,135)(H,115,136)(H,116,137)(H,117,148)(H,118,143)(H,119,141)(H,120,151)(H,121,145)(H,122,140)(H,123,149)(H,124,142)(H,125,144)(H,126,146)(H,127,147)(H,128,150)(H,152,153)(H4,101,102,109)(H4,103,104,110)(H4,105,106,111)/t50-,51-,52+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,75-,76-,77-/m0/s1
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| InChIKey |
ZGJIBVVGPVVSCO-VDGRRKPESA-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