General Information of the Compound
| Compound ID |
CP0562253
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| Compound Name |
(3R)-4-[[(2R)-6-amino-1-[[(2R)-1-amino-6-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-amino-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C101H162N32O25
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| Molecular Weight |
2224.606
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| Canonical SMILES |
CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(N)=O
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| InChI |
InChI=1S/C101H162N32O25/c1-53(2)40-63(105)84(143)116-48-79(138)118-56(7)83(142)128-74(49-134)92(151)125-71(43-58-46-115-64-22-9-8-20-61(58)64)89(148)126-72(44-59-47-111-52-117-59)90(149)122-68(26-17-37-114-101(109)110)99(158)133-39-19-27-77(133)95(154)127-73(45-80(139)140)91(150)121-67(24-11-14-34-103)86(145)119-65(82(106)141)23-12-15-35-112-85(144)66(25-16-36-113-100(107)108)120-88(147)70(42-57-29-31-60(137)32-30-57)124-93(152)75(50-135)129-87(146)69(41-54(3)4)123-94(153)76(51-136)130-97(156)81(55(5)6)131-96(155)78-28-18-38-132(78)98(157)62(104)21-10-13-33-102/h8-9,20,22,29-32,46-47,52-56,62-63,65-78,81,115,134-137H,10-19,21,23-28,33-45,48-51,102-105H2,1-7H3,(H2,106,141)(H,111,117)(H,112,144)(H,116,143)(H,118,138)(H,119,145)(H,120,147)(H,121,150)(H,122,149)(H,123,153)(H,124,152)(H,125,151)(H,126,148)(H,127,154)(H,128,142)(H,129,146)(H,130,156)(H,131,155)(H,139,140)(H4,107,108,113)(H4,109,110,114)/t56-,62+,63-,65-,66+,67-,68-,69+,70+,71-,72-,73-,74-,75+,76+,77-,78+,81+/m1/s1
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| InChIKey |
DLALFDXCDBISHE-MHBDANATSA-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