CID 158298221

C51H55ClF8N18O7S3 — CID 158298221

IUPAC—
SMILESC.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(CC(F)(F)F)n2)c2ccc(-c3cnc(N)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(N)nc3)cc12.Cl.O=C(Nc1ccn(CC(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S
InChIInChI=1S/C25H23F4N9O3.C15H13N5O3.C10H12F4N4O.CH4.ClH.S2.H2S/c1-13(39)22-17-6-14(15-8-31-24(30)32-9-15)2-3-18(17)38(35-22)11-21(40)37-10-16(26)7-19(37)23(41)33-20-4-5-36(34-20)12-25(27,28)29;1-8(21)14-11-4-9(10-5-17-15(16)18-6-10)2-3-12(11)20(19-14)7-13(22)23;11-6-3-7(15-4-6)9(19)16-8-1-2-18(17-8)5-10(12,13)14;;;1-2;/h2-6,8-9,16,19H,7,10-12H2,1H3,(H2,30,31,32)(H,33,34,41);2-6H,7H2,1H3,(H,22,23)(H2,16,17,18);1-2,6-7,15H,3-5H2,(H,16,17,19);1H4;1H;;1H2/t16-,19+;;6-,7+;;;;/m1.1..../s1
InChIKeyUYYCCZPJRGXDOR-NBOJHMBCSA-N
MW1315.76 g/mol
LogP6.23
Rot. Bonds14

About CID 158298221

CID 158298221 (PubChem CID 158298221) has the molecular formula C51H55ClF8N18O7S3 and a molecular weight of 1315.76 g/mol.

Molecular Properties

Compound NameCID 158298221
PubChem CID158298221
Molecular FormulaC51H55ClF8N18O7S3
Molecular Weight1315.76 g/mol
Exact Mass1314.32
IUPAC Name—
SMILESC.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(CC(F)(F)F)n2)c2ccc(-c3cnc(N)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(N)nc3)cc12.Cl.O=C(Nc1ccn(CC(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S
InChIInChI=1S/C25H23F4N9O3.C15H13N5O3.C10H12F4N4O.CH4.ClH.S2.H2S/c1-13(39)22-17-6-14(15-8-31-24(30)32-9-15)2-3-18(17)38(35-22)11-21(40)37-10-16(26)7-19(37)23(41)33-20-4-5-36(34-20)12-25(27,28)29;1-8(21)14-11-4-9(10-5-17-15(16)18-6-10)2-3-12(11)20(19-14)7-13(22)23;11-6-3-7(15-4-6)9(19)16-8-1-2-18(17-8)5-10(12,13)14;;;1-2;/h2-6,8-9,16,19H,7,10-12H2,1H3,(H2,30,31,32)(H,33,34,41);2-6H,7H2,1H3,(H,22,23)(H2,16,17,18);1-2,6-7,15H,3-5H2,(H,16,17,19);1H4;1H;;1H2/t16-,19+;;6-,7+;;;;/m1.1..../s1
InChIKeyUYYCCZPJRGXDOR-NBOJHMBCSA-N
XLogP6.23
TPSA336.86 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001315.76
LogP ≤ 56.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

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Frequently Asked Questions

What is the IUPAC name of CID 158298221?
The IUPAC name of CID 158298221 (CID 158298221) is not available.
What is the SMILES notation for CID 158298221?
The canonical SMILES for CID 158298221 is C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(CC(F)(F)F)n2)c2ccc(-c3cnc(N)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(N)nc3)cc12.Cl.O=C(Nc1ccn(CC(F)(F)F)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.
What is the InChIKey of CID 158298221?
The InChIKey is UYYCCZPJRGXDOR-NBOJHMBCSA-N. The full InChI is InChI=1S/C25H23F4N9O3.C15H13N5O3.C10H12F4N4O.CH4.ClH.S2.H2S/c1-13(39)22-17-6-14(15-8-31-24(30)32-9-15)2-3-18(17)38(35-22)11-21(40)37-10-16(26)7-19(37)23(41)33-20-4-5-36(34-20)12-25(27,28)29;1-8(21)14-11-4-9(10-5-17-15(16)18-6-10)2-3-12(11)20(19-14)7-13(22)23;11-6-3-7(15-4-6)9(19)16-8-1-2-18(17-8)5-10(12,13)14;;;1-2;/h2-6,8-9,16,19H,7,10-12H2,1H3,(H2,30,31,32)(H,33,34,41);2-6H,7H2,1H3,(H,22,23)(H2,16,17,18);1-2,6-7,15H,3-5H2,(H,16,17,19);1H4;1H;;1H2/t16-,19+;;6-,7+;;;;/m1.1..../s1.
What are the key properties of CID 158298221?
CID 158298221 has a molecular weight of 1315.76 g/mol, XLogP of 6.23, 14 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158298221 is sourced from PubChem (CID 158298221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).