General Information of the Compound
| Compound ID |
CP0528547
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| Compound Name |
(3R)-4-[[(2R)-6-amino-1-[2-[2-[2-[3-[[(2S)-1-amino-6-[3-[2-[2-[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]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-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 |
C101H170N28O28
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| Molecular Weight |
2224.639
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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)NCCOCCOCCOCCC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCNC(=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/C101H170N28O28/c1-60(2)49-68(105)88(139)115-56-83(134)117-63(7)87(138)125-77(57-130)94(145)122-74(51-64-54-114-69-21-9-8-19-66(64)69)91(142)123-75(52-65-55-109-59-116-65)92(143)120-72(24-16-32-113-101(107)108)100(151)129-36-18-25-79(129)96(147)124-76(53-84(135)136)93(144)119-71(23-11-14-30-103)89(140)111-33-39-154-43-47-157-46-42-153-38-28-82(133)118-70(86(106)137)22-12-15-31-110-81(132)27-37-152-41-45-156-48-44-155-40-34-112-90(141)73(50-61(3)4)121-95(146)78(58-131)126-98(149)85(62(5)6)127-97(148)80-26-17-35-128(80)99(150)67(104)20-10-13-29-102/h8-9,19,21,54-55,59-63,67-68,70-80,85,114,130-131H,10-18,20,22-53,56-58,102-105H2,1-7H3,(H2,106,137)(H,109,116)(H,110,132)(H,111,140)(H,112,141)(H,115,139)(H,117,134)(H,118,133)(H,119,144)(H,120,143)(H,121,146)(H,122,145)(H,123,142)(H,124,147)(H,125,138)(H,126,149)(H,127,148)(H,135,136)(H4,107,108,113)/t63-,67+,68-,70+,71-,72-,73+,74-,75-,76-,77-,78+,79-,80+,85+/m1/s1
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| InChIKey |
KEMWCJHECPNODS-JKVDVOHISA-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