CID 157060574

C231H264BCl12F4KN37O25S2 — CID 157060574

IUPAC—
SMILESC.C.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cc(N)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(-n3c(=O)[nH]c(=O)c4cc(Cl)c(Cl)nc43)c(C(C)C)n2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(-n3c(=O)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c4cc(Cl)c(-c5ccccc5F)nc43)c(C(C)C)n2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(-n3c(=O)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c4cc(Cl)c(Cl)nc43)c(C(C)C)n2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(N)c(C(C)C)n2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(NC(=O)NC(=O)c3cc(Cl)c(Cl)nc3Cl)c(C(C)C)n2)cc1.CSF.C[C@H]1CCCCN1.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O[B]Oc1ccccc1F.[2H]CS.[H-].[K+]
InChIInChI=1S/C48H53ClFN7O5.C42H49Cl2N7O5.C32H32Cl3N5O4.C32H31Cl2N5O4.C30H31ClFN7O2.C25H31N3O2.C6H5BFO2.C6H3Cl3N2O.C6H13N.CH3FS.CH4S.2CH4.K.H/c1-29(2)41-43(30(3)24-40(51-41)55(27-32-14-18-34(60-8)19-15-32)28-33-16-20-35(61-9)21-17-33)57-45-37(25-38(49)42(52-45)36-12-10-11-13-39(36)50)44(53-46(57)58)56-23-22-54(26-31(56)4)47(59)62-48(5,6)7;1-25(2)35-36(26(3)20-34(45-35)49(23-28-10-14-30(54-8)15-11-28)24-29-12-16-31(55-9)17-13-29)51-39-32(21-33(43)37(44)46-39)38(47-40(51)52)50-19-18-48(22-27(50)4)41(53)56-42(5,6)7;1-18(2)27-28(37-32(42)39-31(41)24-15-25(33)30(35)38-29(24)34)19(3)14-26(36-27)40(16-20-6-10-22(43-4)11-7-20)17-21-8-12-23(44-5)13-9-21;1-18(2)27-28(39-30-24(31(40)37-32(39)41)15-25(33)29(34)36-30)19(3)14-26(35-27)38(16-20-6-10-22(42-4)11-7-20)17-21-8-12-23(43-5)13-9-21;1-6-24(40)37-11-12-38(18(5)15-37)28-20-14-21(31)26(19-9-7-8-10-22(19)32)35-29(20)39(30(41)36-28)27-17(4)13-23(33)34-25(27)16(2)3;1-17(2)25-24(26)18(3)14-23(27-25)28(15-19-6-10-21(29-4)11-7-19)16-20-8-12-22(30-5)13-9-20;8-5-3-1-2-4-6(5)10-7-9;7-3-1-2(6(10)12)4(8)11-5(3)9;1-6-4-2-3-5-7-6;1-3-2;1-2;;;;/h10-21,24-25,29,31H,22-23,26-28H2,1-9H3;10-17,20-21,25,27H,18-19,22-24H2,1-9H3;6-15,18H,16-17H2,1-5H3,(H2,37,39,41,42);6-15,18H,16-17H2,1-5H3,(H,37,40,41);6-10,13-14,16,18H,1,11-12,15H2,2-5H3,(H2,33,34);6-14,17H,15-16,26H2,1-5H3;1-4,9H;1H,(H2,10,12);6-7H,2-5H2,1H3;1H3;2H,1H3;2*1H4;;/q;;;;;;;;;;;;;+1;-1/t31-;27-;;;18-;;;;6-;;;;;;/m00..0...0....../s1/i;;;;;;;;;;1D;;;;
InChIKeyFXHWHCTWKOQURB-OHNZVQHOSA-N
MW4575.37 g/mol
LogP47.19
Rot. Bonds56

About CID 157060574

CID 157060574 (PubChem CID 157060574) has the molecular formula C231H264BCl12F4KN37O25S2 and a molecular weight of 4575.37 g/mol.

Molecular Properties

Compound NameCID 157060574
PubChem CID157060574
Molecular FormulaC231H264BCl12F4KN37O25S2
Molecular Weight4575.37 g/mol
Exact Mass4566.60
IUPAC Name—
SMILESC.C.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cc(N)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(-n3c(=O)[nH]c(=O)c4cc(Cl)c(Cl)nc43)c(C(C)C)n2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(-n3c(=O)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c4cc(Cl)c(-c5ccccc5F)nc43)c(C(C)C)n2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(-n3c(=O)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c4cc(Cl)c(Cl)nc43)c(C(C)C)n2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(N)c(C(C)C)n2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(NC(=O)NC(=O)c3cc(Cl)c(Cl)nc3Cl)c(C(C)C)n2)cc1.CSF.C[C@H]1CCCCN1.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O[B]Oc1ccccc1F.[2H]CS.[H-].[K+]
InChIInChI=1S/C48H53ClFN7O5.C42H49Cl2N7O5.C32H32Cl3N5O4.C32H31Cl2N5O4.C30H31ClFN7O2.C25H31N3O2.C6H5BFO2.C6H3Cl3N2O.C6H13N.CH3FS.CH4S.2CH4.K.H/c1-29(2)41-43(30(3)24-40(51-41)55(27-32-14-18-34(60-8)19-15-32)28-33-16-20-35(61-9)21-17-33)57-45-37(25-38(49)42(52-45)36-12-10-11-13-39(36)50)44(53-46(57)58)56-23-22-54(26-31(56)4)47(59)62-48(5,6)7;1-25(2)35-36(26(3)20-34(45-35)49(23-28-10-14-30(54-8)15-11-28)24-29-12-16-31(55-9)17-13-29)51-39-32(21-33(43)37(44)46-39)38(47-40(51)52)50-19-18-48(22-27(50)4)41(53)56-42(5,6)7;1-18(2)27-28(37-32(42)39-31(41)24-15-25(33)30(35)38-29(24)34)19(3)14-26(36-27)40(16-20-6-10-22(43-4)11-7-20)17-21-8-12-23(44-5)13-9-21;1-18(2)27-28(39-30-24(31(40)37-32(39)41)15-25(33)29(34)36-30)19(3)14-26(35-27)38(16-20-6-10-22(42-4)11-7-20)17-21-8-12-23(43-5)13-9-21;1-6-24(40)37-11-12-38(18(5)15-37)28-20-14-21(31)26(19-9-7-8-10-22(19)32)35-29(20)39(30(41)36-28)27-17(4)13-23(33)34-25(27)16(2)3;1-17(2)25-24(26)18(3)14-23(27-25)28(15-19-6-10-21(29-4)11-7-19)16-20-8-12-22(30-5)13-9-20;8-5-3-1-2-4-6(5)10-7-9;7-3-1-2(6(10)12)4(8)11-5(3)9;1-6-4-2-3-5-7-6;1-3-2;1-2;;;;/h10-21,24-25,29,31H,22-23,26-28H2,1-9H3;10-17,20-21,25,27H,18-19,22-24H2,1-9H3;6-15,18H,16-17H2,1-5H3,(H2,37,39,41,42);6-15,18H,16-17H2,1-5H3,(H,37,40,41);6-10,13-14,16,18H,1,11-12,15H2,2-5H3,(H2,33,34);6-14,17H,15-16,26H2,1-5H3;1-4,9H;1H,(H2,10,12);6-7H,2-5H2,1H3;1H3;2H,1H3;2*1H4;;/q;;;;;;;;;;;;;+1;-1/t31-;27-;;;18-;;;;6-;;;;;;/m00..0...0....../s1/i;;;;;;;;;;1D;;;;
InChIKeyFXHWHCTWKOQURB-OHNZVQHOSA-N
XLogP47.19
TPSA706.64 Ų
H-Bond Donors9
H-Bond Acceptors57
Rotatable Bonds56
Heavy Atoms313
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004575.37
LogP ≤ 547.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1057

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Frequently Asked Questions

What is the IUPAC name of CID 157060574?
The IUPAC name of CID 157060574 (CID 157060574) is not available.
What is the SMILES notation for CID 157060574?
The canonical SMILES for CID 157060574 is C.C.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cc(N)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(-n3c(=O)[nH]c(=O)c4cc(Cl)c(Cl)nc43)c(C(C)C)n2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(-n3c(=O)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c4cc(Cl)c(-c5ccccc5F)nc43)c(C(C)C)n2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(-n3c(=O)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c4cc(Cl)c(Cl)nc43)c(C(C)C)n2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(N)c(C(C)C)n2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(NC(=O)NC(=O)c3cc(Cl)c(Cl)nc3Cl)c(C(C)C)n2)cc1.CSF.C[C@H]1CCCCN1.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O[B]Oc1ccccc1F.[2H]CS.[H-].[K+].
What is the InChIKey of CID 157060574?
The InChIKey is FXHWHCTWKOQURB-OHNZVQHOSA-N. The full InChI is InChI=1S/C48H53ClFN7O5.C42H49Cl2N7O5.C32H32Cl3N5O4.C32H31Cl2N5O4.C30H31ClFN7O2.C25H31N3O2.C6H5BFO2.C6H3Cl3N2O.C6H13N.CH3FS.CH4S.2CH4.K.H/c1-29(2)41-43(30(3)24-40(51-41)55(27-32-14-18-34(60-8)19-15-32)28-33-16-20-35(61-9)21-17-33)57-45-37(25-38(49)42(52-45)36-12-10-11-13-39(36)50)44(53-46(57)58)56-23-22-54(26-31(56)4)47(59)62-48(5,6)7;1-25(2)35-36(26(3)20-34(45-35)49(23-28-10-14-30(54-8)15-11-28)24-29-12-16-31(55-9)17-13-29)51-39-32(21-33(43)37(44)46-39)38(47-40(51)52)50-19-18-48(22-27(50)4)41(53)56-42(5,6)7;1-18(2)27-28(37-32(42)39-31(41)24-15-25(33)30(35)38-29(24)34)19(3)14-26(36-27)40(16-20-6-10-22(43-4)11-7-20)17-21-8-12-23(44-5)13-9-21;1-18(2)27-28(39-30-24(31(40)37-32(39)41)15-25(33)29(34)36-30)19(3)14-26(35-27)38(16-20-6-10-22(42-4)11-7-20)17-21-8-12-23(43-5)13-9-21;1-6-24(40)37-11-12-38(18(5)15-37)28-20-14-21(31)26(19-9-7-8-10-22(19)32)35-29(20)39(30(41)36-28)27-17(4)13-23(33)34-25(27)16(2)3;1-17(2)25-24(26)18(3)14-23(27-25)28(15-19-6-10-21(29-4)11-7-19)16-20-8-12-22(30-5)13-9-20;8-5-3-1-2-4-6(5)10-7-9;7-3-1-2(6(10)12)4(8)11-5(3)9;1-6-4-2-3-5-7-6;1-3-2;1-2;;;;/h10-21,24-25,29,31H,22-23,26-28H2,1-9H3;10-17,20-21,25,27H,18-19,22-24H2,1-9H3;6-15,18H,16-17H2,1-5H3,(H2,37,39,41,42);6-15,18H,16-17H2,1-5H3,(H,37,40,41);6-10,13-14,16,18H,1,11-12,15H2,2-5H3,(H2,33,34);6-14,17H,15-16,26H2,1-5H3;1-4,9H;1H,(H2,10,12);6-7H,2-5H2,1H3;1H3;2H,1H3;2*1H4;;/q;;;;;;;;;;;;;+1;-1/t31-;27-;;;18-;;;;6-;;;;;;/m00..0...0....../s1/i;;;;;;;;;;1D;;;;.
What are the key properties of CID 157060574?
CID 157060574 has a molecular weight of 4575.37 g/mol, XLogP of 47.19, 56 rotatable bonds, 9 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157060574 is sourced from PubChem (CID 157060574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).