CID 158378077

C58H65ClF2N10O9S5 — CID 158378077

IUPAC—
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2CCNS(=O)(=O)c2ccccc2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.Cl.O=S(=O)(NCC[C@@H]1C[C@@H](F)CN1)c1ccccc1.S.S=S
InChIInChI=1S/C29H30FN5O4S.C17H15N3O3.C12H17FN2O2S.ClH.S2.H2S/c1-19(36)27-17-34(28-9-8-21(12-26(27)28)22-14-31-20(2)32-15-22)18-29(37)35-16-23(30)13-24(35)10-11-33-40(38,39)25-6-4-3-5-7-25;1-10(21)15-8-20(9-17(22)23)16-4-3-12(5-14(15)16)13-6-18-11(2)19-7-13;13-10-8-11(14-9-10)6-7-15-18(16,17)12-4-2-1-3-5-12;;1-2;/h3-9,12,14-15,17,23-24,33H,10-11,13,16,18H2,1-2H3;3-8H,9H2,1-2H3,(H,22,23);1-5,10-11,14-15H,6-9H2;1H;;1H2/t23-,24-;;10-,11-;;;/m1.1.../s1
InChIKeyHHPUNRKFOVZWHB-PFHHTUGGSA-N
MW1280.00 g/mol
LogP8.20
Rot. Bonds18

About CID 158378077

CID 158378077 (PubChem CID 158378077) has the molecular formula C58H65ClF2N10O9S5 and a molecular weight of 1280.00 g/mol.

Molecular Properties

Compound NameCID 158378077
PubChem CID158378077
Molecular FormulaC58H65ClF2N10O9S5
Molecular Weight1280.00 g/mol
Exact Mass1278.32
IUPAC Name—
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2CCNS(=O)(=O)c2ccccc2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.Cl.O=S(=O)(NCC[C@@H]1C[C@@H](F)CN1)c1ccccc1.S.S=S
InChIInChI=1S/C29H30FN5O4S.C17H15N3O3.C12H17FN2O2S.ClH.S2.H2S/c1-19(36)27-17-34(28-9-8-21(12-26(27)28)22-14-31-20(2)32-15-22)18-29(37)35-16-23(30)13-24(35)10-11-33-40(38,39)25-6-4-3-5-7-25;1-10(21)15-8-20(9-17(22)23)16-4-3-12(5-14(15)16)13-6-18-11(2)19-7-13;13-10-8-11(14-9-10)6-7-15-18(16,17)12-4-2-1-3-5-12;;1-2;/h3-9,12,14-15,17,23-24,33H,10-11,13,16,18H2,1-2H3;3-8H,9H2,1-2H3,(H,22,23);1-5,10-11,14-15H,6-9H2;1H;;1H2/t23-,24-;;10-,11-;;;/m1.1.../s1
InChIKeyHHPUNRKFOVZWHB-PFHHTUGGSA-N
XLogP8.20
TPSA257.54 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001280.00
LogP ≤ 58.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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Frequently Asked Questions

What is the IUPAC name of CID 158378077?
The IUPAC name of CID 158378077 (CID 158378077) is not available.
What is the SMILES notation for CID 158378077?
The canonical SMILES for CID 158378077 is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2CCNS(=O)(=O)c2ccccc2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.Cl.O=S(=O)(NCC[C@@H]1C[C@@H](F)CN1)c1ccccc1.S.S=S.
What is the InChIKey of CID 158378077?
The InChIKey is HHPUNRKFOVZWHB-PFHHTUGGSA-N. The full InChI is InChI=1S/C29H30FN5O4S.C17H15N3O3.C12H17FN2O2S.ClH.S2.H2S/c1-19(36)27-17-34(28-9-8-21(12-26(27)28)22-14-31-20(2)32-15-22)18-29(37)35-16-23(30)13-24(35)10-11-33-40(38,39)25-6-4-3-5-7-25;1-10(21)15-8-20(9-17(22)23)16-4-3-12(5-14(15)16)13-6-18-11(2)19-7-13;13-10-8-11(14-9-10)6-7-15-18(16,17)12-4-2-1-3-5-12;;1-2;/h3-9,12,14-15,17,23-24,33H,10-11,13,16,18H2,1-2H3;3-8H,9H2,1-2H3,(H,22,23);1-5,10-11,14-15H,6-9H2;1H;;1H2/t23-,24-;;10-,11-;;;/m1.1.../s1.
What are the key properties of CID 158378077?
CID 158378077 has a molecular weight of 1280.00 g/mol, XLogP of 8.20, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158378077 is sourced from PubChem (CID 158378077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).