General Information of the Compound
| Compound ID |
CP0533693
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| Compound Name |
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C38H70N12O9
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| Molecular Weight |
839.053
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
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| InChI |
InChI=1S/C38H70N12O9/c1-20(2)18-27(33(54)44-23(6)31(52)47-26(37(58)59)13-10-16-43-38(41)42)48-32(53)24(7)45-34(55)28(19-21(3)4)49-35(56)29-14-11-17-50(29)36(57)25(12-8-9-15-39)46-30(51)22(5)40/h20-29H,8-19,39-40H2,1-7H3,(H,44,54)(H,45,55)(H,46,51)(H,47,52)(H,48,53)(H,49,56)(H,58,59)(H4,41,42,43)/t22-,23+,24-,25-,26-,27-,28-,29-/m0/s1
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| InChIKey |
PEAOFINUIBSJJP-IPQAMJNRSA-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: PT01792, C3a anaphylatoxin chemotactic receptor
Protein ID: PT02772, C5a anaphylatoxin chemotactic receptor 1