CID 157473273

C202H220B2BrCl5F4N33O28S — CID 157473273

IUPAC—
SMILESC.C.C.C.C1CCOC1.C=CC(=O)Cl.C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2cnccn12.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCCN4)n4ccncc34)cc2)c1F.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCCN4C(=O)OCc4ccccc4)n4ccncc34)cc2)c1F.COc1cccc(Oc2ccc(B(O)O)cc2)c1F.Cl.NCc1nccnc1Cl.O=C(NCc1nccnc1Cl)[C@@H]1CCCCN1C(=O)OCc1ccccc1.O=C(O)[C@@H]1CCCCN1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCCC[C@H]1c1nc(Br)c2cnccn12.O=C(OCc1ccccc1)N1CCCC[C@H]1c1ncc2c(Cl)nccn12.O=C(OCc1ccccc1)N1CCCC[C@H]1c1ncc2cnccn12.[B]=NS
InChIInChI=1S/C32H29FN4O4.C27H25FN4O3.C24H23FN4O2.C19H19BrN4O2.C19H21ClN4O3.C19H19ClN4O2.C19H20N4O2.C14H17NO4.C13H12BFO4.C5H6ClN3.C4H8O.C3H3ClO.4CH4.BHNS.ClH/c1-39-27-11-7-12-28(29(27)33)41-24-15-13-23(14-16-24)30-26-20-34-17-19-36(26)31(35-30)25-10-5-6-18-37(25)32(38)40-21-22-8-3-2-4-9-22;1-3-24(33)31-15-5-4-7-20(31)27-30-26(21-17-29-14-16-32(21)27)18-10-12-19(13-11-18)35-23-9-6-8-22(34-2)25(23)28;1-30-20-6-4-7-21(22(20)25)31-17-10-8-16(9-11-17)23-19-15-26-13-14-29(19)24(28-23)18-5-2-3-12-27-18;20-17-16-12-21-9-11-23(16)18(22-17)15-8-4-5-10-24(15)19(25)26-13-14-6-2-1-3-7-14;20-17-15(21-9-10-22-17)12-23-18(25)16-8-4-5-11-24(16)19(26)27-13-14-6-2-1-3-7-14;20-17-16-12-22-18(23(16)11-9-21-17)15-8-4-5-10-24(15)19(25)26-13-14-6-2-1-3-7-14;24-19(25-14-15-6-2-1-3-7-15)23-10-5-4-8-17(23)18-21-13-16-12-20-9-11-22(16)18;16-13(17)12-8-4-5-9-15(12)14(18)19-10-11-6-2-1-3-7-11;1-18-11-3-2-4-12(13(11)15)19-10-7-5-9(6-8-10)14(16)17;6-5-4(3-7)8-1-2-9-5;1-2-4-5-3-1;1-2-3(4)5;;;;;1-2-3;/h2-4,7-9,11-17,19-20,25H,5-6,10,18,21H2,1H3;3,6,8-14,16-17,20H,1,4-5,7,15H2,2H3;4,6-11,13-15,18,27H,2-3,5,12H2,1H3;1-3,6-7,9,11-12,15H,4-5,8,10,13H2;1-3,6-7,9-10,16H,4-5,8,11-13H2,(H,23,25);1-3,6-7,9,11-12,15H,4-5,8,10,13H2;1-3,6-7,9,11-13,17H,4-5,8,10,14H2;1-3,6-7,12H,4-5,8-10H2,(H,16,17);2-8,16-17H,1H3;1-2H,3,7H2;1-4H2;2H,1H2;4*1H4;3H;1H/t25-;20-;18-;15-;16-;15-;17-;12-;;;;;;;;;;/m00000000........../s1
InChIKeyDGKNASOFSFUOHA-WQUUBUNLSA-N
MW3945.04 g/mol
LogP42.10
Rot. Bonds41

About CID 157473273

CID 157473273 (PubChem CID 157473273) has the molecular formula C202H220B2BrCl5F4N33O28S and a molecular weight of 3945.04 g/mol.

Molecular Properties

Compound NameCID 157473273
PubChem CID157473273
Molecular FormulaC202H220B2BrCl5F4N33O28S
Molecular Weight3945.04 g/mol
Exact Mass3939.43
IUPAC Name—
SMILESC.C.C.C.C1CCOC1.C=CC(=O)Cl.C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2cnccn12.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCCN4)n4ccncc34)cc2)c1F.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCCN4C(=O)OCc4ccccc4)n4ccncc34)cc2)c1F.COc1cccc(Oc2ccc(B(O)O)cc2)c1F.Cl.NCc1nccnc1Cl.O=C(NCc1nccnc1Cl)[C@@H]1CCCCN1C(=O)OCc1ccccc1.O=C(O)[C@@H]1CCCCN1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCCC[C@H]1c1nc(Br)c2cnccn12.O=C(OCc1ccccc1)N1CCCC[C@H]1c1ncc2c(Cl)nccn12.O=C(OCc1ccccc1)N1CCCC[C@H]1c1ncc2cnccn12.[B]=NS
InChIInChI=1S/C32H29FN4O4.C27H25FN4O3.C24H23FN4O2.C19H19BrN4O2.C19H21ClN4O3.C19H19ClN4O2.C19H20N4O2.C14H17NO4.C13H12BFO4.C5H6ClN3.C4H8O.C3H3ClO.4CH4.BHNS.ClH/c1-39-27-11-7-12-28(29(27)33)41-24-15-13-23(14-16-24)30-26-20-34-17-19-36(26)31(35-30)25-10-5-6-18-37(25)32(38)40-21-22-8-3-2-4-9-22;1-3-24(33)31-15-5-4-7-20(31)27-30-26(21-17-29-14-16-32(21)27)18-10-12-19(13-11-18)35-23-9-6-8-22(34-2)25(23)28;1-30-20-6-4-7-21(22(20)25)31-17-10-8-16(9-11-17)23-19-15-26-13-14-29(19)24(28-23)18-5-2-3-12-27-18;20-17-16-12-21-9-11-23(16)18(22-17)15-8-4-5-10-24(15)19(25)26-13-14-6-2-1-3-7-14;20-17-15(21-9-10-22-17)12-23-18(25)16-8-4-5-11-24(16)19(26)27-13-14-6-2-1-3-7-14;20-17-16-12-22-18(23(16)11-9-21-17)15-8-4-5-10-24(15)19(25)26-13-14-6-2-1-3-7-14;24-19(25-14-15-6-2-1-3-7-15)23-10-5-4-8-17(23)18-21-13-16-12-20-9-11-22(16)18;16-13(17)12-8-4-5-9-15(12)14(18)19-10-11-6-2-1-3-7-11;1-18-11-3-2-4-12(13(11)15)19-10-7-5-9(6-8-10)14(16)17;6-5-4(3-7)8-1-2-9-5;1-2-4-5-3-1;1-2-3(4)5;;;;;1-2-3;/h2-4,7-9,11-17,19-20,25H,5-6,10,18,21H2,1H3;3,6,8-14,16-17,20H,1,4-5,7,15H2,2H3;4,6-11,13-15,18,27H,2-3,5,12H2,1H3;1-3,6-7,9,11-12,15H,4-5,8,10,13H2;1-3,6-7,9-10,16H,4-5,8,11-13H2,(H,23,25);1-3,6-7,9,11-12,15H,4-5,8,10,13H2;1-3,6-7,9,11-13,17H,4-5,8,10,14H2;1-3,6-7,12H,4-5,8-10H2,(H,16,17);2-8,16-17H,1H3;1-2H,3,7H2;1-4H2;2H,1H2;4*1H4;3H;1H/t25-;20-;18-;15-;16-;15-;17-;12-;;;;;;;;;;/m00000000........../s1
InChIKeyDGKNASOFSFUOHA-WQUUBUNLSA-N
XLogP42.10
TPSA687.66 Ų
H-Bond Donors7
H-Bond Acceptors53
Rotatable Bonds41
Heavy Atoms276
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003945.04
LogP ≤ 542.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157473273?
The IUPAC name of CID 157473273 (CID 157473273) is not available.
What is the SMILES notation for CID 157473273?
The canonical SMILES for CID 157473273 is C.C.C.C.C1CCOC1.C=CC(=O)Cl.C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(OC)c3F)cc2)c2cnccn12.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCCN4)n4ccncc34)cc2)c1F.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCCN4C(=O)OCc4ccccc4)n4ccncc34)cc2)c1F.COc1cccc(Oc2ccc(B(O)O)cc2)c1F.Cl.NCc1nccnc1Cl.O=C(NCc1nccnc1Cl)[C@@H]1CCCCN1C(=O)OCc1ccccc1.O=C(O)[C@@H]1CCCCN1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCCC[C@H]1c1nc(Br)c2cnccn12.O=C(OCc1ccccc1)N1CCCC[C@H]1c1ncc2c(Cl)nccn12.O=C(OCc1ccccc1)N1CCCC[C@H]1c1ncc2cnccn12.[B]=NS.
What is the InChIKey of CID 157473273?
The InChIKey is DGKNASOFSFUOHA-WQUUBUNLSA-N. The full InChI is InChI=1S/C32H29FN4O4.C27H25FN4O3.C24H23FN4O2.C19H19BrN4O2.C19H21ClN4O3.C19H19ClN4O2.C19H20N4O2.C14H17NO4.C13H12BFO4.C5H6ClN3.C4H8O.C3H3ClO.4CH4.BHNS.ClH/c1-39-27-11-7-12-28(29(27)33)41-24-15-13-23(14-16-24)30-26-20-34-17-19-36(26)31(35-30)25-10-5-6-18-37(25)32(38)40-21-22-8-3-2-4-9-22;1-3-24(33)31-15-5-4-7-20(31)27-30-26(21-17-29-14-16-32(21)27)18-10-12-19(13-11-18)35-23-9-6-8-22(34-2)25(23)28;1-30-20-6-4-7-21(22(20)25)31-17-10-8-16(9-11-17)23-19-15-26-13-14-29(19)24(28-23)18-5-2-3-12-27-18;20-17-16-12-21-9-11-23(16)18(22-17)15-8-4-5-10-24(15)19(25)26-13-14-6-2-1-3-7-14;20-17-15(21-9-10-22-17)12-23-18(25)16-8-4-5-11-24(16)19(26)27-13-14-6-2-1-3-7-14;20-17-16-12-22-18(23(16)11-9-21-17)15-8-4-5-10-24(15)19(25)26-13-14-6-2-1-3-7-14;24-19(25-14-15-6-2-1-3-7-15)23-10-5-4-8-17(23)18-21-13-16-12-20-9-11-22(16)18;16-13(17)12-8-4-5-9-15(12)14(18)19-10-11-6-2-1-3-7-11;1-18-11-3-2-4-12(13(11)15)19-10-7-5-9(6-8-10)14(16)17;6-5-4(3-7)8-1-2-9-5;1-2-4-5-3-1;1-2-3(4)5;;;;;1-2-3;/h2-4,7-9,11-17,19-20,25H,5-6,10,18,21H2,1H3;3,6,8-14,16-17,20H,1,4-5,7,15H2,2H3;4,6-11,13-15,18,27H,2-3,5,12H2,1H3;1-3,6-7,9,11-12,15H,4-5,8,10,13H2;1-3,6-7,9-10,16H,4-5,8,11-13H2,(H,23,25);1-3,6-7,9,11-12,15H,4-5,8,10,13H2;1-3,6-7,9,11-13,17H,4-5,8,10,14H2;1-3,6-7,12H,4-5,8-10H2,(H,16,17);2-8,16-17H,1H3;1-2H,3,7H2;1-4H2;2H,1H2;4*1H4;3H;1H/t25-;20-;18-;15-;16-;15-;17-;12-;;;;;;;;;;/m00000000........../s1.
What are the key properties of CID 157473273?
CID 157473273 has a molecular weight of 3945.04 g/mol, XLogP of 42.10, 41 rotatable bonds, 7 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157473273 is sourced from PubChem (CID 157473273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).