CID 162201359

C77H110F16N18O14S15 — CID 162201359

IUPAC—
SMILESC.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2c2nnc(CCCC(F)(F)F)o2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NNC(=O)CCCC(F)(F)F.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1c1nnc(CCCC(F)(F)F)o1.CCCCC(=O)NN.CCCCC(=O)O.F[C@H]1CN[C@H](c2nnc(CCCC(F)(F)F)o2)C1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C26H25F4N7O3.C15H23F4N3O4.C15H21F4N3O3.C10H13F4N3O.C5H12N2O.C5H10O2.CH4.S5.S4.S3.S2.H2S/c1-14(38)24-19-8-16(17-10-31-15(2)32-11-17)5-6-20(19)37(35-24)13-23(39)36-12-18(27)9-21(36)25-34-33-22(40-25)4-3-7-26(28,29)30;1-14(2,3)26-13(25)22-8-9(16)7-10(22)12(24)21-20-11(23)5-4-6-15(17,18)19;1-14(2,3)25-13(23)22-8-9(16)7-10(22)12-21-20-11(24-12)5-4-6-15(17,18)19;11-6-4-7(15-5-6)9-17-16-8(18-9)2-1-3-10(12,13)14;1-2-3-4-5(8)7-6;1-2-3-4-5(6)7;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h5-6,8,10-11,18,21H,3-4,7,9,12-13H2,1-2H3;9-10H,4-8H2,1-3H3,(H,20,23)(H,21,24);9-10H,4-8H2,1-3H3;6-7,15H,1-5H2;2-4,6H2,1H3,(H,7,8);2-4H2,1H3,(H,6,7);1H4;;;;;1H2/t18-,21+;2*9-,10+;6-,7+;;;;;;;;/m1111......../s1
InChIKeyZRPXDZDOPWSONB-UYNYYWKFSA-N
MW2296.81 g/mol
LogP15.24
Rot. Bonds26

About CID 162201359

CID 162201359 (PubChem CID 162201359) has the molecular formula C77H110F16N18O14S15 and a molecular weight of 2296.81 g/mol.

Molecular Properties

Compound NameCID 162201359
PubChem CID162201359
Molecular FormulaC77H110F16N18O14S15
Molecular Weight2296.81 g/mol
Exact Mass2294.40
IUPAC Name—
SMILESC.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2c2nnc(CCCC(F)(F)F)o2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NNC(=O)CCCC(F)(F)F.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1c1nnc(CCCC(F)(F)F)o1.CCCCC(=O)NN.CCCCC(=O)O.F[C@H]1CN[C@H](c2nnc(CCCC(F)(F)F)o2)C1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C26H25F4N7O3.C15H23F4N3O4.C15H21F4N3O3.C10H13F4N3O.C5H12N2O.C5H10O2.CH4.S5.S4.S3.S2.H2S/c1-14(38)24-19-8-16(17-10-31-15(2)32-11-17)5-6-20(19)37(35-24)13-23(39)36-12-18(27)9-21(36)25-34-33-22(40-25)4-3-7-26(28,29)30;1-14(2,3)26-13(25)22-8-9(16)7-10(22)12(24)21-20-11(23)5-4-6-15(17,18)19;1-14(2,3)25-13(23)22-8-9(16)7-10(22)12-21-20-11(24-12)5-4-6-15(17,18)19;11-6-4-7(15-5-6)9-17-16-8(18-9)2-1-3-10(12,13)14;1-2-3-4-5(8)7-6;1-2-3-4-5(6)7;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h5-6,8,10-11,18,21H,3-4,7,9,12-13H2,1-2H3;9-10H,4-8H2,1-3H3,(H,20,23)(H,21,24);9-10H,4-8H2,1-3H3;6-7,15H,1-5H2;2-4,6H2,1H3,(H,7,8);2-4H2,1H3,(H,6,7);1H4;;;;;1H2/t18-,21+;2*9-,10+;6-,7+;;;;;;;;/m1111......../s1
InChIKeyZRPXDZDOPWSONB-UYNYYWKFSA-N
XLogP15.24
TPSA419.47 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds26
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002296.81
LogP ≤ 515.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162201359?
The IUPAC name of CID 162201359 (CID 162201359) is not available.
What is the SMILES notation for CID 162201359?
The canonical SMILES for CID 162201359 is C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2c2nnc(CCCC(F)(F)F)o2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NNC(=O)CCCC(F)(F)F.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1c1nnc(CCCC(F)(F)F)o1.CCCCC(=O)NN.CCCCC(=O)O.F[C@H]1CN[C@H](c2nnc(CCCC(F)(F)F)o2)C1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.
What is the InChIKey of CID 162201359?
The InChIKey is ZRPXDZDOPWSONB-UYNYYWKFSA-N. The full InChI is InChI=1S/C26H25F4N7O3.C15H23F4N3O4.C15H21F4N3O3.C10H13F4N3O.C5H12N2O.C5H10O2.CH4.S5.S4.S3.S2.H2S/c1-14(38)24-19-8-16(17-10-31-15(2)32-11-17)5-6-20(19)37(35-24)13-23(39)36-12-18(27)9-21(36)25-34-33-22(40-25)4-3-7-26(28,29)30;1-14(2,3)26-13(25)22-8-9(16)7-10(22)12(24)21-20-11(23)5-4-6-15(17,18)19;1-14(2,3)25-13(23)22-8-9(16)7-10(22)12-21-20-11(24-12)5-4-6-15(17,18)19;11-6-4-7(15-5-6)9-17-16-8(18-9)2-1-3-10(12,13)14;1-2-3-4-5(8)7-6;1-2-3-4-5(6)7;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h5-6,8,10-11,18,21H,3-4,7,9,12-13H2,1-2H3;9-10H,4-8H2,1-3H3,(H,20,23)(H,21,24);9-10H,4-8H2,1-3H3;6-7,15H,1-5H2;2-4,6H2,1H3,(H,7,8);2-4H2,1H3,(H,6,7);1H4;;;;;1H2/t18-,21+;2*9-,10+;6-,7+;;;;;;;;/m1111......../s1.
What are the key properties of CID 162201359?
CID 162201359 has a molecular weight of 2296.81 g/mol, XLogP of 15.24, 26 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162201359 is sourced from PubChem (CID 162201359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).