CID 160539363

C197H251BrN20O22S2 — CID 160539363

IUPAC—
SMILESBrCC1CCCO1.C.C.CN.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)N(CC2CCCO2)C1=O.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(SCC2CCCO2)N(CC2CCCO2)C1=O.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)NC1=O.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)N(C[C@@H]2CCCO2)C1=O.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)N(C[C@H]2CCCO2)C1=O.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N=C(N)N(C[C@@H]2CCCO2)C1=O.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N=C(N)N(C[C@H]2CCCO2)C1=O
InChIInChI=1S/C32H40N2O4S.5C27H33N3O3.C22H24N2O2S.C5H9BrO.CH5N.2CH4/c1-36-25-12-14-31(15-13-25)19-24-11-10-23(9-8-22-6-7-22)18-28(24)32(31)29(35)34(20-26-4-2-16-37-26)30(33-32)39-21-27-5-3-17-38-27;5*1-32-21-10-12-26(13-11-21)16-20-9-8-19(7-6-18-4-5-18)15-23(20)27(26)24(31)30(25(28)29-27)17-22-3-2-14-33-22;1-26-17-8-10-21(11-9-17)13-16-7-6-15(5-4-14-2-3-14)12-18(16)22(21)19(25)23-20(27)24-22;6-4-5-2-1-3-7-5;1-2;;/h10-11,18,22,25-27H,2-7,12-17,19-21H2,1H3;5*8-9,15,18,21-22H,2-5,10-14,16-17H2,1H3,(H2,28,29);6-7,12,14,17H,2-3,8-11,13H2,1H3,(H2,23,24,25,27);5H,1-4H2;2H2,1H3;2*1H4/t;2*21?,22-,26?,27+;2*21?,22-,26?,27-;;;;;;/m.1010....../s1
InChIKeyQWOPSWSVQFNVGT-FCGNUVOXSA-N
MW3395.33 g/mol
LogP25.80
Rot. Bonds22

About CID 160539363

CID 160539363 (PubChem CID 160539363) has the molecular formula C197H251BrN20O22S2 and a molecular weight of 3395.33 g/mol.

Molecular Properties

Compound NameCID 160539363
PubChem CID160539363
Molecular FormulaC197H251BrN20O22S2
Molecular Weight3395.33 g/mol
Exact Mass3391.78
IUPAC Name—
SMILESBrCC1CCCO1.C.C.CN.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)N(CC2CCCO2)C1=O.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(SCC2CCCO2)N(CC2CCCO2)C1=O.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)NC1=O.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)N(C[C@@H]2CCCO2)C1=O.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)N(C[C@H]2CCCO2)C1=O.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N=C(N)N(C[C@@H]2CCCO2)C1=O.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N=C(N)N(C[C@H]2CCCO2)C1=O
InChIInChI=1S/C32H40N2O4S.5C27H33N3O3.C22H24N2O2S.C5H9BrO.CH5N.2CH4/c1-36-25-12-14-31(15-13-25)19-24-11-10-23(9-8-22-6-7-22)18-28(24)32(31)29(35)34(20-26-4-2-16-37-26)30(33-32)39-21-27-5-3-17-38-27;5*1-32-21-10-12-26(13-11-21)16-20-9-8-19(7-6-18-4-5-18)15-23(20)27(26)24(31)30(25(28)29-27)17-22-3-2-14-33-22;1-26-17-8-10-21(11-9-17)13-16-7-6-15(5-4-14-2-3-14)12-18(16)22(21)19(25)23-20(27)24-22;6-4-5-2-1-3-7-5;1-2;;/h10-11,18,22,25-27H,2-7,12-17,19-21H2,1H3;5*8-9,15,18,21-22H,2-5,10-14,16-17H2,1H3,(H2,28,29);6-7,12,14,17H,2-3,8-11,13H2,1H3,(H2,23,24,25,27);5H,1-4H2;2H2,1H3;2*1H4/t;2*21?,22-,26?,27+;2*21?,22-,26?,27-;;;;;;/m.1010....../s1
InChIKeyQWOPSWSVQFNVGT-FCGNUVOXSA-N
XLogP25.80
TPSA531.72 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds22
Heavy Atoms242
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003395.33
LogP ≤ 525.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160539363?
The IUPAC name of CID 160539363 (CID 160539363) is not available.
What is the SMILES notation for CID 160539363?
The canonical SMILES for CID 160539363 is BrCC1CCCO1.C.C.CN.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)N(CC2CCCO2)C1=O.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(SCC2CCCO2)N(CC2CCCO2)C1=O.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)NC1=O.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)N(C[C@@H]2CCCO2)C1=O.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)N(C[C@H]2CCCO2)C1=O.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N=C(N)N(C[C@@H]2CCCO2)C1=O.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N=C(N)N(C[C@H]2CCCO2)C1=O.
What is the InChIKey of CID 160539363?
The InChIKey is QWOPSWSVQFNVGT-FCGNUVOXSA-N. The full InChI is InChI=1S/C32H40N2O4S.5C27H33N3O3.C22H24N2O2S.C5H9BrO.CH5N.2CH4/c1-36-25-12-14-31(15-13-25)19-24-11-10-23(9-8-22-6-7-22)18-28(24)32(31)29(35)34(20-26-4-2-16-37-26)30(33-32)39-21-27-5-3-17-38-27;5*1-32-21-10-12-26(13-11-21)16-20-9-8-19(7-6-18-4-5-18)15-23(20)27(26)24(31)30(25(28)29-27)17-22-3-2-14-33-22;1-26-17-8-10-21(11-9-17)13-16-7-6-15(5-4-14-2-3-14)12-18(16)22(21)19(25)23-20(27)24-22;6-4-5-2-1-3-7-5;1-2;;/h10-11,18,22,25-27H,2-7,12-17,19-21H2,1H3;5*8-9,15,18,21-22H,2-5,10-14,16-17H2,1H3,(H2,28,29);6-7,12,14,17H,2-3,8-11,13H2,1H3,(H2,23,24,25,27);5H,1-4H2;2H2,1H3;2*1H4/t;2*21?,22-,26?,27+;2*21?,22-,26?,27-;;;;;;/m.1010....../s1.
What are the key properties of CID 160539363?
CID 160539363 has a molecular weight of 3395.33 g/mol, XLogP of 25.80, 22 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160539363 is sourced from PubChem (CID 160539363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).