General Information of the Compound
| Compound ID |
CP0206720
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| Compound Name |
(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C55H63F6N9O8
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| Molecular Weight |
1092.152
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C55H63F6N9O8/c1-31(2)21-43(51(76)67-44(26-36-29-63-42-14-9-8-13-40(36)42)50(75)64-28-35-22-37(54(56,57)58)27-38(23-35)55(59,60)61)68-52(77)45-15-10-20-70(45)53(78)46(25-33-11-6-5-7-12-33)69(4)47(72)30-65-48(73)32(3)66-49(74)41(62)24-34-16-18-39(71)19-17-34/h5-9,11-14,16-19,22-23,27,29,31-32,41,43-46,63,71H,10,15,20-21,24-26,28,30,62H2,1-4H3,(H,64,75)(H,65,73)(H,66,74)(H,67,76)(H,68,77)/t32-,41-,43-,44-,45-,46-/m0/s1
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| InChIKey |
PEUVJNALVBXTKV-MJEAINFQSA-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
Protein ID: PT01410, Substance-P receptor
Protein ID: PT02240, Substance-P receptor