General Information of the Compound
| Compound ID |
CP0571180
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| Compound Name |
(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,5S,8S,11S,13Z,16S)-16-amino-2-[3-(diaminomethylideneamino)propyl]-8-(hydroxymethyl)-5-(2-methylpropyl)-3,6,9,17-tetraoxo-1,4,7,10-tetrazacycloheptadec-13-ene-11-carbonyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
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| Structure |
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| Formula |
C52H77N13O12
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| Molecular Weight |
1076.267
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)C\C=C/C[C@H](NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)=O
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| InChI |
InChI=1S/C52H77N13O12/c1-31(2)26-39-48(72)64-41(29-66)49(73)61-37(15-7-6-14-35(54)44(68)59-38(47(71)62-39)17-10-24-57-52(55)56)46(70)60-36(16-8-9-23-53)45(69)58-28-43(67)65-25-11-18-42(65)50(74)63-40(51(75)76)27-32-19-21-34(22-20-32)77-30-33-12-4-3-5-13-33/h3-7,12-13,19-22,31,35-42,66H,8-11,14-18,23-30,53-54H2,1-2H3,(H,58,69)(H,59,68)(H,60,70)(H,61,73)(H,62,71)(H,63,74)(H,64,72)(H,75,76)(H4,55,56,57)/b7-6-/t35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
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| InChIKey |
RGLZPTRZNQQHLC-AAQIKLIISA-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