CID 158284948

C50H51ClF8N18O7S3 — CID 158284948

IUPAC—
SMILESCC(=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.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);1H;;1H2/t16-,19+;;6-,7+;;;/m1.1.../s1
InChIKeyTZDBKZSUQDXTTJ-ZMQRMEEMSA-N
MW1299.71 g/mol
LogP5.59
Rot. Bonds14

About CID 158284948

CID 158284948 (PubChem CID 158284948) has the molecular formula C50H51ClF8N18O7S3 and a molecular weight of 1299.71 g/mol.

Molecular Properties

Compound NameCID 158284948
PubChem CID158284948
Molecular FormulaC50H51ClF8N18O7S3
Molecular Weight1299.71 g/mol
Exact Mass1298.29
IUPAC Name—
SMILESCC(=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.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);1H;;1H2/t16-,19+;;6-,7+;;;/m1.1.../s1
InChIKeyTZDBKZSUQDXTTJ-ZMQRMEEMSA-N
XLogP5.59
TPSA336.86 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001299.71
LogP ≤ 55.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

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Frequently Asked Questions

What is the IUPAC name of CID 158284948?
The IUPAC name of CID 158284948 (CID 158284948) is not available.
What is the SMILES notation for CID 158284948?
The canonical SMILES for CID 158284948 is 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 158284948?
The InChIKey is TZDBKZSUQDXTTJ-ZMQRMEEMSA-N. The full InChI is InChI=1S/C25H23F4N9O3.C15H13N5O3.C10H12F4N4O.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);1H;;1H2/t16-,19+;;6-,7+;;;/m1.1.../s1.
What are the key properties of CID 158284948?
CID 158284948 has a molecular weight of 1299.71 g/mol, XLogP of 5.59, 14 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158284948 is sourced from PubChem (CID 158284948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).