CID 157275812

C72H80Cl4F4N18O16 — CID 157275812

IUPAC—
SMILESCOC(=O)c1ncc(CC(=O)Cc2cnc3cc(F)nn3c2[C@H](C)OC)cc1Cl.COC(=O)c1ncc(N)cc1Cl.CO[C@@H](C)c1c(C(=O)O)cnc2cc(F)nn12.CO[C@@H](C)c1c(CC(=O)Cc2cnc(C(=O)O)c(Cl)c2)cnc2cc(F)nn12.CO[C@@H](C)c1c(CC(=O)Cc2cnc(C(N)=O)c(Cl)c2)cnc2cc(F)nn12.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C19H18ClFN4O4.C18H17ClFN5O3.C18H16ClFN4O4.C10H10FN3O3.C7H7ClN2O2.6H2/c1-10(28-2)18-12(9-22-16-7-15(21)24-25(16)18)6-13(26)4-11-5-14(20)17(23-8-11)19(27)29-3;1-9(28-2)17-11(8-22-15-6-14(20)24-25(15)17)5-12(26)3-10-4-13(19)16(18(21)27)23-7-10;1-9(28-2)17-11(8-21-15-6-14(20)23-24(15)17)5-12(25)3-10-4-13(19)16(18(26)27)22-7-10;1-5(17-2)9-6(10(15)16)4-12-8-3-7(11)13-14(8)9;1-12-7(11)6-5(8)2-4(9)3-10-6;;;;;;/h5,7-10H,4,6H2,1-3H3;4,6-9H,3,5H2,1-2H3,(H2,21,27);4,6-9H,3,5H2,1-2H3,(H,26,27);3-5H,1-2H3,(H,15,16);2-3H,9H2,1H3;6*1H/t10-;2*9-;5-;;;;;;;/m0000......./s1/i;;;;;5*1+1D;1+1
InChIKeyAZBVYSAFSSFNJC-TYLAJLLFSA-N
MW1682.41 g/mol
LogP11.37
Rot. Bonds25

About CID 157275812

CID 157275812 (PubChem CID 157275812) has the molecular formula C72H80Cl4F4N18O16 and a molecular weight of 1682.41 g/mol.

Molecular Properties

Compound NameCID 157275812
PubChem CID157275812
Molecular FormulaC72H80Cl4F4N18O16
Molecular Weight1682.41 g/mol
Exact Mass1679.54
IUPAC Name—
SMILESCOC(=O)c1ncc(CC(=O)Cc2cnc3cc(F)nn3c2[C@H](C)OC)cc1Cl.COC(=O)c1ncc(N)cc1Cl.CO[C@@H](C)c1c(C(=O)O)cnc2cc(F)nn12.CO[C@@H](C)c1c(CC(=O)Cc2cnc(C(=O)O)c(Cl)c2)cnc2cc(F)nn12.CO[C@@H](C)c1c(CC(=O)Cc2cnc(C(N)=O)c(Cl)c2)cnc2cc(F)nn12.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C19H18ClFN4O4.C18H17ClFN5O3.C18H16ClFN4O4.C10H10FN3O3.C7H7ClN2O2.6H2/c1-10(28-2)18-12(9-22-16-7-15(21)24-25(16)18)6-13(26)4-11-5-14(20)17(23-8-11)19(27)29-3;1-9(28-2)17-11(8-22-15-6-14(20)24-25(15)17)5-12(26)3-10-4-13(19)16(18(21)27)23-7-10;1-9(28-2)17-11(8-21-15-6-14(20)23-24(15)17)5-12(25)3-10-4-13(19)16(18(26)27)22-7-10;1-5(17-2)9-6(10(15)16)4-12-8-3-7(11)13-14(8)9;1-12-7(11)6-5(8)2-4(9)3-10-6;;;;;;/h5,7-10H,4,6H2,1-3H3;4,6-9H,3,5H2,1-2H3,(H2,21,27);4,6-9H,3,5H2,1-2H3,(H,26,27);3-5H,1-2H3,(H,15,16);2-3H,9H2,1H3;6*1H/t10-;2*9-;5-;;;;;;;/m0000......./s1/i;;;;;5*1+1D;1+1
InChIKeyAZBVYSAFSSFNJC-TYLAJLLFSA-N
XLogP11.37
TPSA456.76 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds25
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001682.41
LogP ≤ 511.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

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Frequently Asked Questions

What is the IUPAC name of CID 157275812?
The IUPAC name of CID 157275812 (CID 157275812) is not available.
What is the SMILES notation for CID 157275812?
The canonical SMILES for CID 157275812 is COC(=O)c1ncc(CC(=O)Cc2cnc3cc(F)nn3c2[C@H](C)OC)cc1Cl.COC(=O)c1ncc(N)cc1Cl.CO[C@@H](C)c1c(C(=O)O)cnc2cc(F)nn12.CO[C@@H](C)c1c(CC(=O)Cc2cnc(C(=O)O)c(Cl)c2)cnc2cc(F)nn12.CO[C@@H](C)c1c(CC(=O)Cc2cnc(C(N)=O)c(Cl)c2)cnc2cc(F)nn12.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 157275812?
The InChIKey is AZBVYSAFSSFNJC-TYLAJLLFSA-N. The full InChI is InChI=1S/C19H18ClFN4O4.C18H17ClFN5O3.C18H16ClFN4O4.C10H10FN3O3.C7H7ClN2O2.6H2/c1-10(28-2)18-12(9-22-16-7-15(21)24-25(16)18)6-13(26)4-11-5-14(20)17(23-8-11)19(27)29-3;1-9(28-2)17-11(8-22-15-6-14(20)24-25(15)17)5-12(26)3-10-4-13(19)16(18(21)27)23-7-10;1-9(28-2)17-11(8-21-15-6-14(20)23-24(15)17)5-12(25)3-10-4-13(19)16(18(26)27)22-7-10;1-5(17-2)9-6(10(15)16)4-12-8-3-7(11)13-14(8)9;1-12-7(11)6-5(8)2-4(9)3-10-6;;;;;;/h5,7-10H,4,6H2,1-3H3;4,6-9H,3,5H2,1-2H3,(H2,21,27);4,6-9H,3,5H2,1-2H3,(H,26,27);3-5H,1-2H3,(H,15,16);2-3H,9H2,1H3;6*1H/t10-;2*9-;5-;;;;;;;/m0000......./s1/i;;;;;5*1+1D;1+1.
What are the key properties of CID 157275812?
CID 157275812 has a molecular weight of 1682.41 g/mol, XLogP of 11.37, 25 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157275812 is sourced from PubChem (CID 157275812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).