General Information of the Compound
| Compound ID |
CP0489032
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| Compound Name |
(3S)-4-[[(2S,3S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(3R,6S,12S,18S,21S,24R)-3-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-6-[(2S)-butan-2-yl]-12-(3-carbamimidamidopropyl)-18-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacont-24-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
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| Formula |
C101H158N30O28S2
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| Molecular Weight |
2304.691
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H]1CSCC(=O)NCCCCNC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C101H158N30O28S2/c1-10-52(5)80-95(155)124-67(98(158)130-38-20-28-70(130)92(152)126-79(51(3)4)93(153)114-44-73(137)118-61(25-18-36-112-101(107)108)86(146)119-62(83(104)143)40-57-22-13-12-14-23-57)48-161-50-76(140)110-34-16-15-33-109-75(139)49-160-47-66(89(149)120-63(41-58-29-31-59(134)32-30-58)87(147)128-82(56(9)133)94(154)115-45-72(136)117-60(24-17-35-111-100(105)106)85(145)113-46-74(138)125-80)123-84(144)54(7)116-90(150)68-26-19-37-129(68)97(157)65(42-71(102)135)122-96(156)81(53(6)11-2)127-88(148)64(43-77(141)142)121-91(151)69-27-21-39-131(69)99(159)78(103)55(8)132/h12-14,22-23,29-32,51-56,60-70,78-82,132-134H,10-11,15-21,24-28,33-50,103H2,1-9H3,(H2,102,135)(H2,104,143)(H,109,139)(H,110,140)(H,113,145)(H,114,153)(H,115,154)(H,116,150)(H,117,136)(H,118,137)(H,119,146)(H,120,149)(H,121,151)(H,122,156)(H,123,144)(H,124,155)(H,125,138)(H,126,152)(H,127,148)(H,128,147)(H,141,142)(H4,105,106,111)(H4,107,108,112)/t52-,53-,54-,55+,56+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,78-,79-,80-,81-,82-/m0/s1
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| InChIKey |
SKIUHMVUPOKDQC-BXVVFHCESA-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