General Information of the Compound
| Compound ID |
CP0503621
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| Compound Name |
(3-(Ser-Thi-Gly-Hyp-Pro-Arg-D-Arg-H)-4-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazepin-5-yl)-acetyl-(Arg-OH)
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| Structure |
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| Formula |
C51H77N19O14S
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| Molecular Weight |
1212.363
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| Canonical SMILES |
N[C@H](CCCNC(N)=N)C(=O)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](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)NC1COc2ccccc2N(CC(=O)N[C@H](CCCNC(N)=N)C(O)=O)C1=O
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| InChI |
InChI=1S/C51H77N19O14S/c52-29(9-3-15-59-49(53)54)41(75)65-30(10-4-16-60-50(55)56)45(79)68-18-6-13-36(68)47(81)69-23-27(72)20-37(69)44(78)62-22-39(73)64-32(21-28-8-7-19-85-28)42(76)66-33(25-71)43(77)67-34-26-84-38-14-2-1-12-35(38)70(46(34)80)24-40(74)63-31(48(82)83)11-5-17-61-51(57)58/h1-2,7-8,12,14,19,27,29-34,36-37,71-72H,3-6,9-11,13,15-18,20-26,52H2,(H,62,78)(H,63,74)(H,64,73)(H,65,75)(H,66,76)(H,67,77)(H,82,83)(H4,53,54,59)(H4,55,56,60)(H4,57,58,61)/t27?,29-,30+,31-,32+,33+,34?,36+,37+/m1/s1
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| InChIKey |
DXMLVFIAQPQNAI-LUNIDKMPSA-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