General Information of the Compound
| Compound ID |
CP0498021
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| Compound Name |
(2R)-2-[[2-[3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C47H67N15O12S
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| Molecular Weight |
1066.213
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| Canonical SMILES |
N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)NC1CSc2ccccc2N(CC(=O)N[C@H](CCCNC(N)=N)C(O)=O)C1=O
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| InChI |
InChI=1S/C47H67N15O12S/c48-28(11-6-16-53-46(49)50)42(70)60-18-8-14-34(60)44(72)61-22-27(64)20-35(61)41(69)55-21-37(65)57-30(19-26-9-2-1-3-10-26)39(67)58-31(24-63)40(68)59-32-25-75-36-15-5-4-13-33(36)62(43(32)71)23-38(66)56-29(45(73)74)12-7-17-54-47(51)52/h1-5,9-10,13,15,27-32,34-35,63-64H,6-8,11-12,14,16-25,48H2,(H,55,69)(H,56,66)(H,57,65)(H,58,67)(H,59,68)(H,73,74)(H4,49,50,53)(H4,51,52,54)/t27?,28-,29+,30-,31-,32?,34-,35-/m0/s1
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| InChIKey |
YCJNWGCYYKYVTB-KHRIPDQGSA-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: PT01032, B1 bradykinin receptor
Protein ID: PT02392, B2 bradykinin receptor