General Information of the Compound
| Compound ID |
CP0435012
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| Compound Name |
(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C50H87N21O12
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| Molecular Weight |
1174.381
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(N)=O
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| InChI |
InChI=1S/C50H87N21O12/c1-27(2)21-33(67-43(78)31(10-5-17-60-49(55)56)65-47(82)37-13-8-20-71(37)48(83)32(11-6-18-61-50(57)58)66-41(76)29(52)14-15-38(53)73)44(79)69-35(25-72)46(81)68-34(22-28-23-59-26-63-28)45(80)64-30(9-3-4-16-51)42(77)62-24-39(74)70-19-7-12-36(70)40(54)75/h23,26-27,29-37,72H,3-22,24-25,51-52H2,1-2H3,(H2,53,73)(H2,54,75)(H,59,63)(H,62,77)(H,64,80)(H,65,82)(H,66,76)(H,67,78)(H,68,81)(H,69,79)(H4,55,56,60)(H4,57,58,61)/t29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
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| InChIKey |
SAJLUFRYCAVUOB-IZROAPMXSA-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