CID 159094807

C95H133F15N20O15S10 — CID 159094807

IUPAC—
SMILESC.C.C.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC2CCN(CC(F)(F)F)C2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NC1CCN(CC(F)(F)F)C1.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.NC1CCN(CC(F)(F)F)C1.O=C(NC1CCN(CC(F)(F)F)C1)[C@@H]1C[C@H]2C[C@H]2N1.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/C28H30F3N7O3.C17H26F3N3O3.C16H16N4O3.C12H18F3N3O.C11H17NO4.C6H11F3N2.C2HF3O.3CH4.S4.S3.S2.H2S/c1-15(39)26-21-7-17(19-10-32-16(2)33-11-19)3-4-22(21)37(35-26)13-25(40)38-23-8-18(23)9-24(38)27(41)34-20-5-6-36(12-20)14-28(29,30)31;1-16(2,3)26-15(25)23-12-6-10(12)7-13(23)14(24)21-11-4-5-22(8-11)9-17(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;13-12(14,15)6-18-2-1-8(5-18)16-11(19)10-4-7-3-9(7)17-10;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(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;/h3-4,7,10-11,18,20,23-24H,5-6,8-9,12-14H2,1-2H3,(H,34,41);10-13H,4-9H2,1-3H3,(H,21,24);3-7,17,20H,8H2,1-2H3,(H,22,23);7-10,17H,1-6H2,(H,16,19);6-8H,4-5H2,1-3H3,(H,13,14);5H,1-4,10H2;1H;3*1H4;;;;1H2/b;;17-16+;;;;;;;;;;;/t18-,20?,23-,24+;10-,11?,12-,13+;;7-,8?,9-,10+;6-,7-,8+;;;;;;;;;/m11.11........./s1
InChIKeyKCNMALSEDICWFW-AWBTXOJYSA-N
MW2400.87 g/mol
LogP12.08
Rot. Bonds21

About CID 159094807

CID 159094807 (PubChem CID 159094807) has the molecular formula C95H133F15N20O15S10 and a molecular weight of 2400.87 g/mol.

Molecular Properties

Compound NameCID 159094807
PubChem CID159094807
Molecular FormulaC95H133F15N20O15S10
Molecular Weight2400.87 g/mol
Exact Mass2398.72
IUPAC Name—
SMILESC.C.C.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC2CCN(CC(F)(F)F)C2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NC1CCN(CC(F)(F)F)C1.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.NC1CCN(CC(F)(F)F)C1.O=C(NC1CCN(CC(F)(F)F)C1)[C@@H]1C[C@H]2C[C@H]2N1.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/C28H30F3N7O3.C17H26F3N3O3.C16H16N4O3.C12H18F3N3O.C11H17NO4.C6H11F3N2.C2HF3O.3CH4.S4.S3.S2.H2S/c1-15(39)26-21-7-17(19-10-32-16(2)33-11-19)3-4-22(21)37(35-26)13-25(40)38-23-8-18(23)9-24(38)27(41)34-20-5-6-36(12-20)14-28(29,30)31;1-16(2,3)26-15(25)23-12-6-10(12)7-13(23)14(24)21-11-4-5-22(8-11)9-17(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;13-12(14,15)6-18-2-1-8(5-18)16-11(19)10-4-7-3-9(7)17-10;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(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;/h3-4,7,10-11,18,20,23-24H,5-6,8-9,12-14H2,1-2H3,(H,34,41);10-13H,4-9H2,1-3H3,(H,21,24);3-7,17,20H,8H2,1-2H3,(H,22,23);7-10,17H,1-6H2,(H,16,19);6-8H,4-5H2,1-3H3,(H,13,14);5H,1-4,10H2;1H;3*1H4;;;;1H2/b;;17-16+;;;;;;;;;;;/t18-,20?,23-,24+;10-,11?,12-,13+;;7-,8?,9-,10+;6-,7-,8+;;;;;;;;;/m11.11........./s1
InChIKeyKCNMALSEDICWFW-AWBTXOJYSA-N
XLogP12.08
TPSA448.77 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds21
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002400.87
LogP ≤ 512.08
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 159094807?
The IUPAC name of CID 159094807 (CID 159094807) is not available.
What is the SMILES notation for CID 159094807?
The canonical SMILES for CID 159094807 is C.C.C.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC2CCN(CC(F)(F)F)C2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NC1CCN(CC(F)(F)F)C1.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.NC1CCN(CC(F)(F)F)C1.O=C(NC1CCN(CC(F)(F)F)C1)[C@@H]1C[C@H]2C[C@H]2N1.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 159094807?
The InChIKey is KCNMALSEDICWFW-AWBTXOJYSA-N. The full InChI is InChI=1S/C28H30F3N7O3.C17H26F3N3O3.C16H16N4O3.C12H18F3N3O.C11H17NO4.C6H11F3N2.C2HF3O.3CH4.S4.S3.S2.H2S/c1-15(39)26-21-7-17(19-10-32-16(2)33-11-19)3-4-22(21)37(35-26)13-25(40)38-23-8-18(23)9-24(38)27(41)34-20-5-6-36(12-20)14-28(29,30)31;1-16(2,3)26-15(25)23-12-6-10(12)7-13(23)14(24)21-11-4-5-22(8-11)9-17(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;13-12(14,15)6-18-2-1-8(5-18)16-11(19)10-4-7-3-9(7)17-10;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(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;/h3-4,7,10-11,18,20,23-24H,5-6,8-9,12-14H2,1-2H3,(H,34,41);10-13H,4-9H2,1-3H3,(H,21,24);3-7,17,20H,8H2,1-2H3,(H,22,23);7-10,17H,1-6H2,(H,16,19);6-8H,4-5H2,1-3H3,(H,13,14);5H,1-4,10H2;1H;3*1H4;;;;1H2/b;;17-16+;;;;;;;;;;;/t18-,20?,23-,24+;10-,11?,12-,13+;;7-,8?,9-,10+;6-,7-,8+;;;;;;;;;/m11.11........./s1.
What are the key properties of CID 159094807?
CID 159094807 has a molecular weight of 2400.87 g/mol, XLogP of 12.08, 21 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159094807 is sourced from PubChem (CID 159094807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).