General Information of the Compound
| Compound ID |
CP0964989
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| Compound Name |
(3S)-4-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-2-[[(3R,6S,9S,15S,21S,24R)-3-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-6,15-bis(3-guanidinopropyl)-21-[(1R)-1-hydroxyethyl]-9-[(1S)-1-methylpropyl]-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-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-3-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoic acid
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| Formula |
C104H164N34O27S2
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| Molecular Weight |
2386.801
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
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| InChI |
InChI=1S/C104H164N34O27S2/c1-10-53(5)82-98(162)126-64(30-21-37-118-104(112)113)89(153)131-69(92(156)134-81(52(3)4)96(160)121-45-75(143)125-63(29-20-36-117-103(110)111)88(152)127-65(85(107)149)40-58-24-13-12-14-25-58)48-166-50-77(145)114-33-17-18-34-115-78(146)51-167-49-70(93(157)136-84(57(9)140)97(161)122-46-74(142)124-62(28-19-35-116-102(108)109)87(151)120-47-76(144)133-82)132-90(154)66(41-59-44-119-61-27-16-15-26-60(59)61)128-86(150)55(7)123-94(158)71-31-22-38-137(71)100(164)68(42-73(105)141)130-99(163)83(54(6)11-2)135-91(155)67(43-79(147)148)129-95(159)72-32-23-39-138(72)101(165)80(106)56(8)139/h12-16,24-27,44,52-57,62-72,80-84,119,139-140H,10-11,17-23,28-43,45-51,106H2,1-9H3,(H2,105,141)(H2,107,149)(H,114,145)(H,115,146)(H,120,151)(H,121,160)(H,122,161)(H,123,158)(H,124,142)(H,125,143)(H,126,162)(H,127,152)(H,128,150)(H,129,159)(H,130,163)(H,131,153)(H,132,154)(H,133,144)(H,134,156)(H,135,155)(H,136,157)(H,147,148)(H4,108,109,116)(H4,110,111,117)(H4,112,113,118)/t53-,54-,55-,56+,57+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,80-,81-,82-,83-,84-/m0/s1
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| InChIKey |
LKVYVNSSASENPN-DDTCSOQBSA-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