General Information of the Compound
| Compound ID |
CP0446671
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3R)-4-[[(2R)-6-amino-1-[2-[2-[2-[3-[[(2S)-1-amino-6-[3-[2-[2-[2-[[(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]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
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C119H196N34O33
|
||||||||||||||||||
| Molecular Weight |
2631.082
|
||||||||||||||||||
| 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](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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C119H196N34O33/c1-69(2)56-79(123)102(165)136-64-97(160)138-72(7)101(164)148-90(65-154)110(173)145-87(59-74-62-135-80-22-9-8-20-77(74)80)107(170)146-88(60-75-63-129-68-137-75)108(171)142-84(26-17-39-134-119(127)128)117(180)153-43-19-27-93(153)113(176)147-89(61-98(161)162)109(172)140-82(24-11-14-36-121)103(166)131-40-46-183-51-55-186-53-49-182-45-34-96(159)139-81(100(124)163)23-12-15-37-130-95(158)33-44-181-48-52-185-54-50-184-47-41-132-104(167)83(25-16-38-133-118(125)126)141-106(169)86(58-73-29-31-76(157)32-30-73)144-111(174)91(66-155)149-105(168)85(57-70(3)4)143-112(175)92(67-156)150-115(178)99(71(5)6)151-114(177)94-28-18-42-152(94)116(179)78(122)21-10-13-35-120/h8-9,20,22,29-32,62-63,68-72,78-79,81-94,99,135,154-157H,10-19,21,23-28,33-61,64-67,120-123H2,1-7H3,(H2,124,163)(H,129,137)(H,130,158)(H,131,166)(H,132,167)(H,136,165)(H,138,160)(H,139,159)(H,140,172)(H,141,169)(H,142,171)(H,143,175)(H,144,174)(H,145,173)(H,146,170)(H,147,176)(H,148,164)(H,149,168)(H,150,178)(H,151,177)(H,161,162)(H4,125,126,133)(H4,127,128,134)/t72-,78+,79-,81+,82-,83+,84-,85+,86+,87-,88-,89-,90-,91+,92+,93-,94+,99+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DJBGZCQLKLXCIB-WXGHFFLUSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound