CID 158422617

C83H104Cl3F13N30O16S11 — CID 158422617

IUPAC—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ncn(CC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1ncn(CC(F)(F)F)n1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.CCn1cnc(N)n1.CS(=O)(=O)Cl.Cl.Cl.Cn1ccnc1.O=C(Nc1ncn(CC(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C25H23F4N9O3.C16H14N4O3.C14H19F4N5O3.C10H16FNO4.C9H11F4N5O.C4H8N4.C4H6N2.CH3ClO2S.2ClH.S4.S3.S2.H2S/c1-13(39)22-18-5-15(16-7-30-14(2)31-8-16)3-4-19(18)38(34-22)10-21(40)37-9-17(26)6-20(37)23(41)33-24-32-12-36(35-24)11-25(27,28)29;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;1-13(2,3)26-12(25)23-5-8(15)4-9(23)10(24)20-11-19-7-22(21-11)6-14(16,17)18;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;10-5-1-6(14-2-5)7(19)16-8-15-4-18(17-8)3-9(11,12)13;1-2-8-3-6-4(5)7-8;1-6-3-2-5-4-6;1-5(2,3)4;;;1-3-4-2;1-3-2;1-2;/h3-5,7-8,12,17,20H,6,9-11H2,1-2H3,(H,33,35,41);3-7H,8H2,1-2H3,(H,22,23);7-9H,4-6H2,1-3H3,(H,20,21,24);6-7H,4-5H2,1-3H3,(H,13,14);4-6,14H,1-3H2,(H,16,17,19);3H,2H2,1H3,(H2,5,7);2-4H,1H3;1H3;2*1H;;;;1H2/t17-,20+;;8-,9+;6-,7+;5-,6+;;;;;;;;;/m1.111........./s1
InChIKeyDNVIWFOTBHEAPP-CKVFJMISSA-N
MW2484.01 g/mol
LogP10.27
Rot. Bonds19

About CID 158422617

CID 158422617 (PubChem CID 158422617) has the molecular formula C83H104Cl3F13N30O16S11 and a molecular weight of 2484.01 g/mol.

Molecular Properties

Compound NameCID 158422617
PubChem CID158422617
Molecular FormulaC83H104Cl3F13N30O16S11
Molecular Weight2484.01 g/mol
Exact Mass2480.40
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ncn(CC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1ncn(CC(F)(F)F)n1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.CCn1cnc(N)n1.CS(=O)(=O)Cl.Cl.Cl.Cn1ccnc1.O=C(Nc1ncn(CC(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C25H23F4N9O3.C16H14N4O3.C14H19F4N5O3.C10H16FNO4.C9H11F4N5O.C4H8N4.C4H6N2.CH3ClO2S.2ClH.S4.S3.S2.H2S/c1-13(39)22-18-5-15(16-7-30-14(2)31-8-16)3-4-19(18)38(34-22)10-21(40)37-9-17(26)6-20(37)23(41)33-24-32-12-36(35-24)11-25(27,28)29;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;1-13(2,3)26-12(25)23-5-8(15)4-9(23)10(24)20-11-19-7-22(21-11)6-14(16,17)18;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;10-5-1-6(14-2-5)7(19)16-8-15-4-18(17-8)3-9(11,12)13;1-2-8-3-6-4(5)7-8;1-6-3-2-5-4-6;1-5(2,3)4;;;1-3-4-2;1-3-2;1-2;/h3-5,7-8,12,17,20H,6,9-11H2,1-2H3,(H,33,35,41);3-7H,8H2,1-2H3,(H,22,23);7-9H,4-6H2,1-3H3,(H,20,21,24);6-7H,4-5H2,1-3H3,(H,13,14);4-6,14H,1-3H2,(H,16,17,19);3H,2H2,1H3,(H2,5,7);2-4H,1H3;1H3;2*1H;;;;1H2/t17-,20+;;8-,9+;6-,7+;5-,6+;;;;;;;;;/m1.111........./s1
InChIKeyDNVIWFOTBHEAPP-CKVFJMISSA-N
XLogP10.27
TPSA575.48 Ų
H-Bond Donors7
H-Bond Acceptors44
Rotatable Bonds19
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002484.01
LogP ≤ 510.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1044

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Frequently Asked Questions

What is the IUPAC name of CID 158422617?
The IUPAC name of CID 158422617 (CID 158422617) is not available.
What is the SMILES notation for CID 158422617?
The canonical SMILES for CID 158422617 is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ncn(CC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1ncn(CC(F)(F)F)n1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.CCn1cnc(N)n1.CS(=O)(=O)Cl.Cl.Cl.Cn1ccnc1.O=C(Nc1ncn(CC(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 158422617?
The InChIKey is DNVIWFOTBHEAPP-CKVFJMISSA-N. The full InChI is InChI=1S/C25H23F4N9O3.C16H14N4O3.C14H19F4N5O3.C10H16FNO4.C9H11F4N5O.C4H8N4.C4H6N2.CH3ClO2S.2ClH.S4.S3.S2.H2S/c1-13(39)22-18-5-15(16-7-30-14(2)31-8-16)3-4-19(18)38(34-22)10-21(40)37-9-17(26)6-20(37)23(41)33-24-32-12-36(35-24)11-25(27,28)29;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;1-13(2,3)26-12(25)23-5-8(15)4-9(23)10(24)20-11-19-7-22(21-11)6-14(16,17)18;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;10-5-1-6(14-2-5)7(19)16-8-15-4-18(17-8)3-9(11,12)13;1-2-8-3-6-4(5)7-8;1-6-3-2-5-4-6;1-5(2,3)4;;;1-3-4-2;1-3-2;1-2;/h3-5,7-8,12,17,20H,6,9-11H2,1-2H3,(H,33,35,41);3-7H,8H2,1-2H3,(H,22,23);7-9H,4-6H2,1-3H3,(H,20,21,24);6-7H,4-5H2,1-3H3,(H,13,14);4-6,14H,1-3H2,(H,16,17,19);3H,2H2,1H3,(H2,5,7);2-4H,1H3;1H3;2*1H;;;;1H2/t17-,20+;;8-,9+;6-,7+;5-,6+;;;;;;;;;/m1.111........./s1.
What are the key properties of CID 158422617?
CID 158422617 has a molecular weight of 2484.01 g/mol, XLogP of 10.27, 19 rotatable bonds, 7 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158422617 is sourced from PubChem (CID 158422617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).