CID 157444981

C88H98F4N20O17S10 — CID 157444981

IUPAC—
SMILESC.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
InChIInChI=1S/C22H22FN5O4.C21H22FN5O4.C21H20FN5O4.C16H14N4O3.C6H10FNO2.2CH4.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;2*1H4;;;;1H2/t16-,19+;11?,15-,18+;15-,18+;;4-,5+;;;;;;/m111.1....../s1
InChIKeyBSCQDWWTPVUSDD-VRFOGFROSA-N
MW2104.54 g/mol
LogP9.33
Rot. Bonds20

About CID 157444981

CID 157444981 (PubChem CID 157444981) has the molecular formula C88H98F4N20O17S10 and a molecular weight of 2104.54 g/mol.

Molecular Properties

Compound NameCID 157444981
PubChem CID157444981
Molecular FormulaC88H98F4N20O17S10
Molecular Weight2104.54 g/mol
Exact Mass2102.46
IUPAC Name—
SMILESC.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
InChIInChI=1S/C22H22FN5O4.C21H22FN5O4.C21H20FN5O4.C16H14N4O3.C6H10FNO2.2CH4.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;2*1H4;;;;1H2/t16-,19+;11?,15-,18+;15-,18+;;4-,5+;;;;;;/m111.1....../s1
InChIKeyBSCQDWWTPVUSDD-VRFOGFROSA-N
XLogP9.33
TPSA483.30 Ų
H-Bond Donors5
H-Bond Acceptors37
Rotatable Bonds20
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002104.54
LogP ≤ 59.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1037

Analyze CID 157444981 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157444981?
The IUPAC name of CID 157444981 (CID 157444981) is not available.
What is the SMILES notation for CID 157444981?
The canonical SMILES for CID 157444981 is C.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 157444981?
The InChIKey is BSCQDWWTPVUSDD-VRFOGFROSA-N. The full InChI is InChI=1S/C22H22FN5O4.C21H22FN5O4.C21H20FN5O4.C16H14N4O3.C6H10FNO2.2CH4.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;2*1H4;;;;1H2/t16-,19+;11?,15-,18+;15-,18+;;4-,5+;;;;;;/m111.1....../s1.
What are the key properties of CID 157444981?
CID 157444981 has a molecular weight of 2104.54 g/mol, XLogP of 9.33, 20 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157444981 is sourced from PubChem (CID 157444981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).