General Information of the Compound
| Compound ID |
CP0444723
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| Compound Name |
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamate
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| Structure |
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| Formula |
C87H126N26O19
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| Molecular Weight |
1840.128
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCC1c2ccccc2-c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C87H126N26O19/c1-44(2)35-63(106-78(125)65(38-49-24-28-52(116)29-25-49)108-79(126)66(39-50-41-97-43-101-50)109-75(122)60(21-14-34-100-86(95)96)111-87(131)132-42-57-55-17-10-8-15-53(55)54-16-9-11-18-56(54)57)77(124)110-67(40-69(89)118)80(127)107-64(36-45(3)4)81(128)112-70(46(5)6)82(129)113-71(47(7)114)83(130)104-59(20-13-33-99-85(93)94)73(120)103-61(30-31-68(88)117)76(123)102-58(19-12-32-98-84(91)92)74(121)105-62(72(90)119)37-48-22-26-51(115)27-23-48/h8-11,15-18,22-29,41,43-47,57-67,70-71,114-116H,12-14,19-21,30-40,42H2,1-7H3,(H2,88,117)(H2,89,118)(H2,90,119)(H,97,101)(H,102,123)(H,103,120)(H,104,130)(H,105,121)(H,106,125)(H,107,127)(H,108,126)(H,109,122)(H,110,124)(H,111,131)(H,112,128)(H,113,129)(H4,91,92,98)(H4,93,94,99)(H4,95,96,100)/t47-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,70+,71+/m1/s1
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| InChIKey |
UAGOKIHKMPQLOZ-UAWNQZSRSA-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: PT02259, Neuropeptide Y receptor type 1
Protein ID: PT01611, Neuropeptide Y receptor type 2
Protein ID: PT01795, Neuropeptide Y receptor type 5