General Information of the Compound
| Compound ID |
CP0058300
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| Compound Name |
(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-fluorophenyl)propanoyl]-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 |
C54H60F7N9O8
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| Molecular Weight |
1096.115
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(F)cc1)NC(=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/C54H60F7N9O8/c1-29(2)19-42(50(76)68-43(24-34-27-63-41-8-5-4-7-39(34)41)49(75)64-26-33-20-35(53(56,57)58)25-36(21-33)54(59,60)61)69-51(77)45-9-6-18-70(45)52(78)44(23-32-10-14-37(55)15-11-32)67-46(72)28-65-47(73)30(3)66-48(74)40(62)22-31-12-16-38(71)17-13-31/h4-5,7-8,10-17,20-21,25,27,29-30,40,42-45,63,71H,6,9,18-19,22-24,26,28,62H2,1-3H3,(H,64,75)(H,65,73)(H,66,74)(H,67,72)(H,68,76)(H,69,77)/t30-,40-,42-,43-,44-,45-/m0/s1
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| InChIKey |
IQKIYBUXSZWUTP-MHCDBONUSA-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