CID 157049524

C168H201BCl2F5I2N38O16W — CID 157049524

IUPAC—
SMILESCC(C)(C)OC(=O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1nc3c(nc1Cl)c(I)nn3C1CCCCO1)CC2.Cc1nc2c(N3CCCc4c3ccn(C)c4=O)n[nH]c2nc1N1CCC2(CC1)Cc1ccc(F)cc1[C@H]2N.Cc1nc2c(N3CCCc4c3ccn(C)c4=O)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1ccc(F)cc1[C@H]2NC(=O)OC(C)(C)C.Cn1ccc2c(c1=O)CCCN2.Cn1ccc2c(c1=O)CCCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)Cc3ccc(F)cc3[C@H]4NC(=O)OC(C)(C)C)c(Cl)nc12.[B].[W]
InChIInChI=1S/C38H47FN8O4.C37H44ClFN8O4.C28H33ClFIN6O3.C28H34FIN6O3.C28H31FN8O.C9H12N2O.B.W/c1-23-32(45-18-14-38(15-19-45)22-24-11-12-25(39)21-27(24)31(38)41-36(49)51-37(2,3)4)42-33-30(40-23)34(43-47(33)29-10-6-7-20-50-29)46-16-8-9-26-28(46)13-17-44(5)35(26)48;1-36(2,3)51-35(49)41-29-25-20-23(39)11-10-22(25)21-37(29)13-17-45(18-14-37)33-30(38)40-28-31(42-33)47(27-9-5-6-19-50-27)43-32(28)46-15-7-8-24-26(46)12-16-44(4)34(24)48;1-27(2,3)40-26(38)33-21-18-14-17(30)8-7-16(18)15-28(21)9-11-36(12-10-28)25-22(29)32-20-23(31)35-37(24(20)34-25)19-6-4-5-13-39-19;1-27(2,3)39-26(37)33-23-19-14-18(29)8-7-17(19)15-28(23)9-11-35(12-10-28)20-16-31-22-24(30)34-36(25(22)32-20)21-6-4-5-13-38-21;1-16-25(36-12-8-28(9-13-36)15-17-5-6-18(29)14-20(17)23(28)30)32-24-22(31-16)26(34-33-24)37-10-3-4-19-21(37)7-11-35(2)27(19)38;1-11-6-4-8-7(9(11)12)3-2-5-10-8;;/h11-13,17,21,29,31H,6-10,14-16,18-20,22H2,1-5H3,(H,41,49);10-12,16,20,27,29H,5-9,13-15,17-19,21H2,1-4H3,(H,41,49);7-8,14,19,21H,4-6,9-13,15H2,1-3H3,(H,33,38);7-8,14,16,21,23H,4-6,9-13,15H2,1-3H3,(H,33,37);5-7,11,14,23H,3-4,8-10,12-13,15,30H2,1-2H3,(H,32,33,34);4,6,10H,2-3,5H2,1H3;;/t29?,31-;27?,29-;19?,21-;21?,23-;23-;;;/m11111.../s1
InChIKeyGKIPXJOGPOWNGO-XGNZXRBESA-N
MW3623.06 g/mol
LogP28.47
Rot. Bonds16

About CID 157049524

CID 157049524 (PubChem CID 157049524) has the molecular formula C168H201BCl2F5I2N38O16W and a molecular weight of 3623.06 g/mol.

Molecular Properties

Compound NameCID 157049524
PubChem CID157049524
Molecular FormulaC168H201BCl2F5I2N38O16W
Molecular Weight3623.06 g/mol
Exact Mass3620.31
IUPAC Name—
SMILESCC(C)(C)OC(=O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1nc3c(nc1Cl)c(I)nn3C1CCCCO1)CC2.Cc1nc2c(N3CCCc4c3ccn(C)c4=O)n[nH]c2nc1N1CCC2(CC1)Cc1ccc(F)cc1[C@H]2N.Cc1nc2c(N3CCCc4c3ccn(C)c4=O)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1ccc(F)cc1[C@H]2NC(=O)OC(C)(C)C.Cn1ccc2c(c1=O)CCCN2.Cn1ccc2c(c1=O)CCCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)Cc3ccc(F)cc3[C@H]4NC(=O)OC(C)(C)C)c(Cl)nc12.[B].[W]
InChIInChI=1S/C38H47FN8O4.C37H44ClFN8O4.C28H33ClFIN6O3.C28H34FIN6O3.C28H31FN8O.C9H12N2O.B.W/c1-23-32(45-18-14-38(15-19-45)22-24-11-12-25(39)21-27(24)31(38)41-36(49)51-37(2,3)4)42-33-30(40-23)34(43-47(33)29-10-6-7-20-50-29)46-16-8-9-26-28(46)13-17-44(5)35(26)48;1-36(2,3)51-35(49)41-29-25-20-23(39)11-10-22(25)21-37(29)13-17-45(18-14-37)33-30(38)40-28-31(42-33)47(27-9-5-6-19-50-27)43-32(28)46-15-7-8-24-26(46)12-16-44(4)34(24)48;1-27(2,3)40-26(38)33-21-18-14-17(30)8-7-16(18)15-28(21)9-11-36(12-10-28)25-22(29)32-20-23(31)35-37(24(20)34-25)19-6-4-5-13-39-19;1-27(2,3)39-26(37)33-23-19-14-18(29)8-7-17(19)15-28(23)9-11-35(12-10-28)20-16-31-22-24(30)34-36(25(22)32-20)21-6-4-5-13-38-21;1-16-25(36-12-8-28(9-13-36)15-17-5-6-18(29)14-20(17)23(28)30)32-24-22(31-16)26(34-33-24)37-10-3-4-19-21(37)7-11-35(2)27(19)38;1-11-6-4-8-7(9(11)12)3-2-5-10-8;;/h11-13,17,21,29,31H,6-10,14-16,18-20,22H2,1-5H3,(H,41,49);10-12,16,20,27,29H,5-9,13-15,17-19,21H2,1-4H3,(H,41,49);7-8,14,19,21H,4-6,9-13,15H2,1-3H3,(H,33,38);7-8,14,16,21,23H,4-6,9-13,15H2,1-3H3,(H,33,37);5-7,11,14,23H,3-4,8-10,12-13,15,30H2,1-2H3,(H,32,33,34);4,6,10H,2-3,5H2,1H3;;/t29?,31-;27?,29-;19?,21-;21?,23-;23-;;;/m11111.../s1
InChIKeyGKIPXJOGPOWNGO-XGNZXRBESA-N
XLogP28.47
TPSA571.07 Ų
H-Bond Donors7
H-Bond Acceptors49
Rotatable Bonds16
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003623.06
LogP ≤ 528.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157049524?
The IUPAC name of CID 157049524 (CID 157049524) is not available.
What is the SMILES notation for CID 157049524?
The canonical SMILES for CID 157049524 is CC(C)(C)OC(=O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.CC(C)(C)OC(=O)N[C@@H]1c2cc(F)ccc2CC12CCN(c1nc3c(nc1Cl)c(I)nn3C1CCCCO1)CC2.Cc1nc2c(N3CCCc4c3ccn(C)c4=O)n[nH]c2nc1N1CCC2(CC1)Cc1ccc(F)cc1[C@H]2N.Cc1nc2c(N3CCCc4c3ccn(C)c4=O)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1ccc(F)cc1[C@H]2NC(=O)OC(C)(C)C.Cn1ccc2c(c1=O)CCCN2.Cn1ccc2c(c1=O)CCCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)Cc3ccc(F)cc3[C@H]4NC(=O)OC(C)(C)C)c(Cl)nc12.[B].[W].
What is the InChIKey of CID 157049524?
The InChIKey is GKIPXJOGPOWNGO-XGNZXRBESA-N. The full InChI is InChI=1S/C38H47FN8O4.C37H44ClFN8O4.C28H33ClFIN6O3.C28H34FIN6O3.C28H31FN8O.C9H12N2O.B.W/c1-23-32(45-18-14-38(15-19-45)22-24-11-12-25(39)21-27(24)31(38)41-36(49)51-37(2,3)4)42-33-30(40-23)34(43-47(33)29-10-6-7-20-50-29)46-16-8-9-26-28(46)13-17-44(5)35(26)48;1-36(2,3)51-35(49)41-29-25-20-23(39)11-10-22(25)21-37(29)13-17-45(18-14-37)33-30(38)40-28-31(42-33)47(27-9-5-6-19-50-27)43-32(28)46-15-7-8-24-26(46)12-16-44(4)34(24)48;1-27(2,3)40-26(38)33-21-18-14-17(30)8-7-16(18)15-28(21)9-11-36(12-10-28)25-22(29)32-20-23(31)35-37(24(20)34-25)19-6-4-5-13-39-19;1-27(2,3)39-26(37)33-23-19-14-18(29)8-7-17(19)15-28(23)9-11-35(12-10-28)20-16-31-22-24(30)34-36(25(22)32-20)21-6-4-5-13-38-21;1-16-25(36-12-8-28(9-13-36)15-17-5-6-18(29)14-20(17)23(28)30)32-24-22(31-16)26(34-33-24)37-10-3-4-19-21(37)7-11-35(2)27(19)38;1-11-6-4-8-7(9(11)12)3-2-5-10-8;;/h11-13,17,21,29,31H,6-10,14-16,18-20,22H2,1-5H3,(H,41,49);10-12,16,20,27,29H,5-9,13-15,17-19,21H2,1-4H3,(H,41,49);7-8,14,19,21H,4-6,9-13,15H2,1-3H3,(H,33,38);7-8,14,16,21,23H,4-6,9-13,15H2,1-3H3,(H,33,37);5-7,11,14,23H,3-4,8-10,12-13,15,30H2,1-2H3,(H,32,33,34);4,6,10H,2-3,5H2,1H3;;/t29?,31-;27?,29-;19?,21-;21?,23-;23-;;;/m11111.../s1.
What are the key properties of CID 157049524?
CID 157049524 has a molecular weight of 3623.06 g/mol, XLogP of 28.47, 16 rotatable bonds, 7 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157049524 is sourced from PubChem (CID 157049524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).