CID 158275416

C91H129F19N20O15S10 — CID 158275416

IUPAC—
SMILESC.C.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(CC(F)(F)F)C2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NC1CCN(CC(F)(F)F)C1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.NC1CCN(CC(F)(F)F)C1.O=C(NC1CCN(CC(F)(F)F)C1)[C@@H]1C[C@@H](F)CN1.O=CC(F)(F)F.S.S=S.S=S=S.S=S=S=S.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=O)O
InChIInChI=1S/C27H29F4N7O3.C16H25F4N3O3.C16H16N4O3.C11H17F4N3O.C10H16FNO4.C6H11F3N2.C2HF3O.3CH4.S4.S3.S2.H2S/c1-15(39)25-21-7-17(18-9-32-16(2)33-10-18)3-4-22(21)38(35-25)13-24(40)37-11-19(28)8-23(37)26(41)34-20-5-6-36(12-20)14-27(29,30)31;1-15(2,3)26-14(25)23-7-10(17)6-12(23)13(24)21-11-4-5-22(8-11)9-16(18,19)20;1-9(21)16(17)13-5-11(12-6-18-10(2)19-7-12)3-4-14(13)20-8-15(22)23;12-7-3-9(16-4-7)10(19)17-8-1-2-18(5-8)6-11(13,14)15;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;7-6(8,9)4-11-2-1-5(10)3-11;3-2(4,5)1-6;;;;1-3-4-2;1-3-2;1-2;/h3-4,7,9-10,19-20,23H,5-6,8,11-14H2,1-2H3,(H,34,41);10-12H,4-9H2,1-3H3,(H,21,24);3-7,17,20H,8H2,1-2H3,(H,22,23);7-9,16H,1-6H2,(H,17,19);6-7H,4-5H2,1-3H3,(H,13,14);5H,1-4,10H2;1H;3*1H4;;;;1H2/b;;17-16+;;;;;;;;;;;/t19-,20?,23+;10-,11?,12+;;7-,8?,9+;6-,7+;;;;;;;;;/m11.11........./s1
InChIKeyGJNWIOINKYRJRH-UUANRJOOSA-N
MW2424.79 g/mol
LogP11.87
Rot. Bonds21

About CID 158275416

CID 158275416 (PubChem CID 158275416) has the molecular formula C91H129F19N20O15S10 and a molecular weight of 2424.79 g/mol.

Molecular Properties

Compound NameCID 158275416
PubChem CID158275416
Molecular FormulaC91H129F19N20O15S10
Molecular Weight2424.79 g/mol
Exact Mass2422.68
IUPAC Name—
SMILESC.C.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(CC(F)(F)F)C2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NC1CCN(CC(F)(F)F)C1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.NC1CCN(CC(F)(F)F)C1.O=C(NC1CCN(CC(F)(F)F)C1)[C@@H]1C[C@@H](F)CN1.O=CC(F)(F)F.S.S=S.S=S=S.S=S=S=S.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=O)O
InChIInChI=1S/C27H29F4N7O3.C16H25F4N3O3.C16H16N4O3.C11H17F4N3O.C10H16FNO4.C6H11F3N2.C2HF3O.3CH4.S4.S3.S2.H2S/c1-15(39)25-21-7-17(18-9-32-16(2)33-10-18)3-4-22(21)38(35-25)13-24(40)37-11-19(28)8-23(37)26(41)34-20-5-6-36(12-20)14-27(29,30)31;1-15(2,3)26-14(25)23-7-10(17)6-12(23)13(24)21-11-4-5-22(8-11)9-16(18,19)20;1-9(21)16(17)13-5-11(12-6-18-10(2)19-7-12)3-4-14(13)20-8-15(22)23;12-7-3-9(16-4-7)10(19)17-8-1-2-18(5-8)6-11(13,14)15;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;7-6(8,9)4-11-2-1-5(10)3-11;3-2(4,5)1-6;;;;1-3-4-2;1-3-2;1-2;/h3-4,7,9-10,19-20,23H,5-6,8,11-14H2,1-2H3,(H,34,41);10-12H,4-9H2,1-3H3,(H,21,24);3-7,17,20H,8H2,1-2H3,(H,22,23);7-9,16H,1-6H2,(H,17,19);6-7H,4-5H2,1-3H3,(H,13,14);5H,1-4,10H2;1H;3*1H4;;;;1H2/b;;17-16+;;;;;;;;;;;/t19-,20?,23+;10-,11?,12+;;7-,8?,9+;6-,7+;;;;;;;;;/m11.11........./s1
InChIKeyGJNWIOINKYRJRH-UUANRJOOSA-N
XLogP11.87
TPSA448.77 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds21
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002424.79
LogP ≤ 511.87
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze CID 158275416 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 158275416?
The IUPAC name of CID 158275416 (CID 158275416) is not available.
What is the SMILES notation for CID 158275416?
The canonical SMILES for CID 158275416 is C.C.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(CC(F)(F)F)C2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NC1CCN(CC(F)(F)F)C1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.NC1CCN(CC(F)(F)F)C1.O=C(NC1CCN(CC(F)(F)F)C1)[C@@H]1C[C@@H](F)CN1.O=CC(F)(F)F.S.S=S.S=S=S.S=S=S=S.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=O)O.
What is the InChIKey of CID 158275416?
The InChIKey is GJNWIOINKYRJRH-UUANRJOOSA-N. The full InChI is InChI=1S/C27H29F4N7O3.C16H25F4N3O3.C16H16N4O3.C11H17F4N3O.C10H16FNO4.C6H11F3N2.C2HF3O.3CH4.S4.S3.S2.H2S/c1-15(39)25-21-7-17(18-9-32-16(2)33-10-18)3-4-22(21)38(35-25)13-24(40)37-11-19(28)8-23(37)26(41)34-20-5-6-36(12-20)14-27(29,30)31;1-15(2,3)26-14(25)23-7-10(17)6-12(23)13(24)21-11-4-5-22(8-11)9-16(18,19)20;1-9(21)16(17)13-5-11(12-6-18-10(2)19-7-12)3-4-14(13)20-8-15(22)23;12-7-3-9(16-4-7)10(19)17-8-1-2-18(5-8)6-11(13,14)15;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;7-6(8,9)4-11-2-1-5(10)3-11;3-2(4,5)1-6;;;;1-3-4-2;1-3-2;1-2;/h3-4,7,9-10,19-20,23H,5-6,8,11-14H2,1-2H3,(H,34,41);10-12H,4-9H2,1-3H3,(H,21,24);3-7,17,20H,8H2,1-2H3,(H,22,23);7-9,16H,1-6H2,(H,17,19);6-7H,4-5H2,1-3H3,(H,13,14);5H,1-4,10H2;1H;3*1H4;;;;1H2/b;;17-16+;;;;;;;;;;;/t19-,20?,23+;10-,11?,12+;;7-,8?,9+;6-,7+;;;;;;;;;/m11.11........./s1.
What are the key properties of CID 158275416?
CID 158275416 has a molecular weight of 2424.79 g/mol, XLogP of 11.87, 21 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158275416 is sourced from PubChem (CID 158275416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).