CID 157310093

C87H94F4N20O17S10 — CID 157310093

IUPAC—
SMILESC.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.COC(=O)[C@@H]1C[C@@H](F)CN1.COC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21.Cc1ncc(-c2ccc3c(c2)c(C(C)O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)O)cn1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C22H22FN5O4.C21H22FN5O4.C21H20FN5O4.C16H14N4O3.C6H10FNO2.CH4.S4.S3.S2.H2S/c1-12(29)21-17-6-14(15-8-24-13(2)25-9-15)4-5-18(17)28(26-21)11-20(30)27-10-16(23)7-19(27)22(31)32-3;2*1-11(28)20-16-5-13(14-7-23-12(2)24-8-14)3-4-17(16)27(25-20)10-19(29)26-9-15(22)6-18(26)21(30)31;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-10-6(9)5-2-4(7)3-8-5;;1-3-4-2;1-3-2;1-2;/h4-6,8-9,16,19H,7,10-11H2,1-3H3;3-5,7-8,11,15,18,28H,6,9-10H2,1-2H3,(H,30,31);3-5,7-8,15,18H,6,9-10H2,1-2H3,(H,30,31);3-7H,8H2,1-2H3,(H,22,23);4-5,8H,2-3H2,1H3;1H4;;;;1H2/t16-,19+;11?,15-,18+;15-,18+;;4-,5+;;;;;/m111.1...../s1
InChIKeyBCYAAHKNTXWWBD-ACNFNEIJSA-N
MW2088.49 g/mol
LogP8.70
Rot. Bonds20

About CID 157310093

CID 157310093 (PubChem CID 157310093) has the molecular formula C87H94F4N20O17S10 and a molecular weight of 2088.49 g/mol.

Molecular Properties

Compound NameCID 157310093
PubChem CID157310093
Molecular FormulaC87H94F4N20O17S10
Molecular Weight2088.49 g/mol
Exact Mass2086.42
IUPAC Name—
SMILESC.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.COC(=O)[C@@H]1C[C@@H](F)CN1.COC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21.Cc1ncc(-c2ccc3c(c2)c(C(C)O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)O)cn1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C22H22FN5O4.C21H22FN5O4.C21H20FN5O4.C16H14N4O3.C6H10FNO2.CH4.S4.S3.S2.H2S/c1-12(29)21-17-6-14(15-8-24-13(2)25-9-15)4-5-18(17)28(26-21)11-20(30)27-10-16(23)7-19(27)22(31)32-3;2*1-11(28)20-16-5-13(14-7-23-12(2)24-8-14)3-4-17(16)27(25-20)10-19(29)26-9-15(22)6-18(26)21(30)31;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-10-6(9)5-2-4(7)3-8-5;;1-3-4-2;1-3-2;1-2;/h4-6,8-9,16,19H,7,10-11H2,1-3H3;3-5,7-8,11,15,18,28H,6,9-10H2,1-2H3,(H,30,31);3-5,7-8,15,18H,6,9-10H2,1-2H3,(H,30,31);3-7H,8H2,1-2H3,(H,22,23);4-5,8H,2-3H2,1H3;1H4;;;;1H2/t16-,19+;11?,15-,18+;15-,18+;;4-,5+;;;;;/m111.1...../s1
InChIKeyBCYAAHKNTXWWBD-ACNFNEIJSA-N
XLogP8.70
TPSA483.30 Ų
H-Bond Donors5
H-Bond Acceptors37
Rotatable Bonds20
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002088.49
LogP ≤ 58.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1037

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Frequently Asked Questions

What is the IUPAC name of CID 157310093?
The IUPAC name of CID 157310093 (CID 157310093) is not available.
What is the SMILES notation for CID 157310093?
The canonical SMILES for CID 157310093 is C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.COC(=O)[C@@H]1C[C@@H](F)CN1.COC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21.Cc1ncc(-c2ccc3c(c2)c(C(C)O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)O)cn1.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 157310093?
The InChIKey is BCYAAHKNTXWWBD-ACNFNEIJSA-N. The full InChI is InChI=1S/C22H22FN5O4.C21H22FN5O4.C21H20FN5O4.C16H14N4O3.C6H10FNO2.CH4.S4.S3.S2.H2S/c1-12(29)21-17-6-14(15-8-24-13(2)25-9-15)4-5-18(17)28(26-21)11-20(30)27-10-16(23)7-19(27)22(31)32-3;2*1-11(28)20-16-5-13(14-7-23-12(2)24-8-14)3-4-17(16)27(25-20)10-19(29)26-9-15(22)6-18(26)21(30)31;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-10-6(9)5-2-4(7)3-8-5;;1-3-4-2;1-3-2;1-2;/h4-6,8-9,16,19H,7,10-11H2,1-3H3;3-5,7-8,11,15,18,28H,6,9-10H2,1-2H3,(H,30,31);3-5,7-8,15,18H,6,9-10H2,1-2H3,(H,30,31);3-7H,8H2,1-2H3,(H,22,23);4-5,8H,2-3H2,1H3;1H4;;;;1H2/t16-,19+;11?,15-,18+;15-,18+;;4-,5+;;;;;/m111.1...../s1.
What are the key properties of CID 157310093?
CID 157310093 has a molecular weight of 2088.49 g/mol, XLogP of 8.70, 20 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157310093 is sourced from PubChem (CID 157310093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).