General Information of the Compound
| Compound ID |
CP0372192
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| Compound Name |
(2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]-2-[(2S)-5-carbamimidamido-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-(phenylformamido)pentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-methylbutanamido]-3-hydroxybutanamido]pentanamido]pentanediamide
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| Structure |
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| Formula |
C79H120N26O18
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| Molecular Weight |
1721.993
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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)c1ccccc1)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/C79H120N26O18/c1-40(2)32-55(99-71(118)57(35-45-21-25-49(108)26-22-45)101-72(119)58(36-47-38-89-39-93-47)102-68(115)50(16-11-29-90-77(83)84)94-65(112)46-14-9-8-10-15-46)70(117)103-59(37-61(81)110)73(120)100-56(33-41(3)4)74(121)104-62(42(5)6)75(122)105-63(43(7)106)76(123)97-52(18-13-31-92-79(87)88)66(113)96-53(27-28-60(80)109)69(116)95-51(17-12-30-91-78(85)86)67(114)98-54(64(82)111)34-44-19-23-48(107)24-20-44/h8-10,14-15,19-26,38-43,50-59,62-63,106-108H,11-13,16-18,27-37H2,1-7H3,(H2,80,109)(H2,81,110)(H2,82,111)(H,89,93)(H,94,112)(H,95,116)(H,96,113)(H,97,123)(H,98,114)(H,99,118)(H,100,120)(H,101,119)(H,102,115)(H,103,117)(H,104,121)(H,105,122)(H4,83,84,90)(H4,85,86,91)(H4,87,88,92)/t43-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,62+,63+/m1/s1
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| InChIKey |
JKFWONLWKVRWQV-FGYHNYNQSA-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