CID 157496067

C103H115BBr3ClF2N26O19S15 — CID 157496067

IUPAC—
SMILESC.CC(=O)Nc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.CC(=O)Nc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)O)cn1.CC(=O)Nc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)OC(C)(C)C)cn1.CC(=O)Nc1ncc(Br)cn1.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C27H24BrFN8O4.C21H29BN2O5.C21H23N5O4.C17H15N5O4.C10H11BrFN3O.C6H6BrN3O.CH4.ClH.S5.S4.S3.S2.H2S/c1-14(38)25-19-8-16(17-10-30-27(31-11-17)32-15(2)39)6-7-20(19)37(35-25)13-24(40)36-12-18(29)9-21(36)26(41)34-23-5-3-4-22(28)33-23;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-12(27)19-16-8-14(15-9-22-20(23-10-15)24-13(2)28)6-7-17(16)26(25-19)11-18(29)30-21(3,4)5;1-9(23)16-13-5-11(3-4-14(13)22(21-16)8-15(25)26)12-6-18-17(19-7-12)20-10(2)24;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-4(11)10-6-8-2-5(7)3-9-6;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,33,34,41)(H,30,31,32,39);9-11H,12H2,1-8H3;6-10H,11H2,1-5H3,(H,22,23,24,28);3-7H,8H2,1-2H3,(H,25,26)(H,18,19,20,24);1-3,6-7,13H,4-5H2,(H,14,15,16);2-3H,1H3,(H,8,9,10,11);1H4;1H;;;;;1H2/t18-,21+;;;;6-,7+;;;;;;;;/m1...1......../s1
InChIKeyNLJCQCJUMUYCTH-CTZZDVFZSA-N
MW2826.19 g/mol
LogP14.82
Rot. Bonds24

About CID 157496067

CID 157496067 (PubChem CID 157496067) has the molecular formula C103H115BBr3ClF2N26O19S15 and a molecular weight of 2826.19 g/mol.

Molecular Properties

Compound NameCID 157496067
PubChem CID157496067
Molecular FormulaC103H115BBr3ClF2N26O19S15
Molecular Weight2826.19 g/mol
Exact Mass2820.19
IUPAC Name—
SMILESC.CC(=O)Nc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.CC(=O)Nc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)O)cn1.CC(=O)Nc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)OC(C)(C)C)cn1.CC(=O)Nc1ncc(Br)cn1.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C27H24BrFN8O4.C21H29BN2O5.C21H23N5O4.C17H15N5O4.C10H11BrFN3O.C6H6BrN3O.CH4.ClH.S5.S4.S3.S2.H2S/c1-14(38)25-19-8-16(17-10-30-27(31-11-17)32-15(2)39)6-7-20(19)37(35-25)13-24(40)36-12-18(29)9-21(36)26(41)34-23-5-3-4-22(28)33-23;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-12(27)19-16-8-14(15-9-22-20(23-10-15)24-13(2)28)6-7-17(16)26(25-19)11-18(29)30-21(3,4)5;1-9(23)16-13-5-11(3-4-14(13)22(21-16)8-15(25)26)12-6-18-17(19-7-12)20-10(2)24;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-4(11)10-6-8-2-5(7)3-9-6;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,33,34,41)(H,30,31,32,39);9-11H,12H2,1-8H3;6-10H,11H2,1-5H3,(H,22,23,24,28);3-7H,8H2,1-2H3,(H,25,26)(H,18,19,20,24);1-3,6-7,13H,4-5H2,(H,14,15,16);2-3H,1H3,(H,8,9,10,11);1H4;1H;;;;;1H2/t18-,21+;;;;6-,7+;;;;;;;;/m1...1......../s1
InChIKeyNLJCQCJUMUYCTH-CTZZDVFZSA-N
XLogP14.82
TPSA583.76 Ų
H-Bond Donors8
H-Bond Acceptors45
Rotatable Bonds24
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002826.19
LogP ≤ 514.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157496067?
The IUPAC name of CID 157496067 (CID 157496067) is not available.
What is the SMILES notation for CID 157496067?
The canonical SMILES for CID 157496067 is C.CC(=O)Nc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.CC(=O)Nc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)O)cn1.CC(=O)Nc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)OC(C)(C)C)cn1.CC(=O)Nc1ncc(Br)cn1.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cl.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.
What is the InChIKey of CID 157496067?
The InChIKey is NLJCQCJUMUYCTH-CTZZDVFZSA-N. The full InChI is InChI=1S/C27H24BrFN8O4.C21H29BN2O5.C21H23N5O4.C17H15N5O4.C10H11BrFN3O.C6H6BrN3O.CH4.ClH.S5.S4.S3.S2.H2S/c1-14(38)25-19-8-16(17-10-30-27(31-11-17)32-15(2)39)6-7-20(19)37(35-25)13-24(40)36-12-18(29)9-21(36)26(41)34-23-5-3-4-22(28)33-23;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-12(27)19-16-8-14(15-9-22-20(23-10-15)24-13(2)28)6-7-17(16)26(25-19)11-18(29)30-21(3,4)5;1-9(23)16-13-5-11(3-4-14(13)22(21-16)8-15(25)26)12-6-18-17(19-7-12)20-10(2)24;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-4(11)10-6-8-2-5(7)3-9-6;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,33,34,41)(H,30,31,32,39);9-11H,12H2,1-8H3;6-10H,11H2,1-5H3,(H,22,23,24,28);3-7H,8H2,1-2H3,(H,25,26)(H,18,19,20,24);1-3,6-7,13H,4-5H2,(H,14,15,16);2-3H,1H3,(H,8,9,10,11);1H4;1H;;;;;1H2/t18-,21+;;;;6-,7+;;;;;;;;/m1...1......../s1.
What are the key properties of CID 157496067?
CID 157496067 has a molecular weight of 2826.19 g/mol, XLogP of 14.82, 24 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157496067 is sourced from PubChem (CID 157496067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).