General Information of the Compound
| Compound ID |
CP0533925
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| Compound Name |
(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
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| Structure |
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| Formula |
C45H71N13O10
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| Molecular Weight |
954.144
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(C)C)C(O)=O
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| InChI |
InChI=1S/C45H71N13O10/c1-8-26(6)37(44(67)68)57-40(63)33-12-10-18-58(33)43(66)32(20-28-21-49-23-51-28)54-42(65)36(25(4)5)56-39(62)31(19-27-13-15-29(59)16-14-27)53-41(64)35(24(2)3)55-38(61)30(52-34(60)22-48-7)11-9-17-50-45(46)47/h13-16,21,23-26,30-33,35-37,48,59H,8-12,17-20,22H2,1-7H3,(H,49,51)(H,52,60)(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,67,68)(H4,46,47,50)/t26-,30-,31-,32-,33-,35-,36-,37-/m0/s1
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| InChIKey |
NFWQZSLSBTWRGP-URQAAJBBSA-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: PT01197, Type-1 angiotensin II receptor
Protein ID: PT04214, Type-1 angiotensin II receptor A