General Information of the Compound
| Compound ID |
CP0539977
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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-[[(3S,6S,9S,14S,18S,21S,24R,27S)-3-(4-aminobutyl)-9-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-21-[3-(diaminomethylideneamino)propyl]-6-(hydroxymethyl)-18-(1H-imidazol-4-ylmethyl)-24-methyl-2,5,8,12,17,20,23,26-octaoxo-1,4,7,13,16,19,22,25-octazabicyclo[25.3.0]triacontane-14-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 |
C98H157N33O26
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| Molecular Weight |
2213.539
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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)[C@@H](C)NC(=O)[C@@H]2CCCN2C(=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/C98H157N33O26/c1-9-49(5)75(91(152)125-67(43-73(102)137)86(147)123-65(39-48(3)4)87(148)128-76(50(6)10-2)92(153)130-77(52(8)133)93(154)121-61(20-15-37-112-98(107)108)81(142)120-62(30-32-72(101)136)84(145)119-60(19-14-36-111-97(105)106)83(144)126-68(95(156)157)41-54-24-28-57(135)29-25-54)129-88(149)69-45-113-80(141)66(42-55-44-109-47-114-55)124-82(143)59(18-13-35-110-96(103)104)117-78(139)51(7)115-90(151)71-21-16-38-131(71)94(155)64(17-11-12-34-99)122-89(150)70(46-132)127-85(146)63(31-33-74(138)116-69)118-79(140)58(100)40-53-22-26-56(134)27-23-53/h22-29,44,47-52,58-71,75-77,132-135H,9-21,30-43,45-46,99-100H2,1-8H3,(H2,101,136)(H2,102,137)(H,109,114)(H,113,141)(H,115,151)(H,116,138)(H,117,139)(H,118,140)(H,119,145)(H,120,142)(H,121,154)(H,122,150)(H,123,147)(H,124,143)(H,125,152)(H,126,144)(H,127,146)(H,128,148)(H,129,149)(H,130,153)(H,156,157)(H4,103,104,110)(H4,105,106,111)(H4,107,108,112)/t49-,50-,51+,52+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,75-,76-,77-/m0/s1
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| InChIKey |
YLEJOFFEVXVIEE-AAVXVOCTSA-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