CID 161155844

C58H63ClF2N10O10S5 — CID 161155844

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=C(CNS(=O)(=O)c1ccccc1)[C@@H]1C[C@@H](F)CN1.S.S=S
InChIInChI=1S/C29H30FN5O4S.C17H15N3O3.C12H15FN2O3S.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;13-9-6-11(14-7-9)12(16)8-15-19(17,18)10-4-2-1-3-5-10;;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);1-5,9,11,14-15H,6-8H2;1H;;1H2/t23-,24-;;9-,11+;;;/m1.1.../s1
InChIKeyKWUZWMAJHUWOTC-SWCOCASUSA-N
MW1293.99 g/mol
LogP7.37
Rot. Bonds18

About CID 161155844

CID 161155844 (PubChem CID 161155844) has the molecular formula C58H63ClF2N10O10S5 and a molecular weight of 1293.99 g/mol.

Molecular Properties

Compound NameCID 161155844
PubChem CID161155844
Molecular FormulaC58H63ClF2N10O10S5
Molecular Weight1293.99 g/mol
Exact Mass1292.30
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=C(CNS(=O)(=O)c1ccccc1)[C@@H]1C[C@@H](F)CN1.S.S=S
InChIInChI=1S/C29H30FN5O4S.C17H15N3O3.C12H15FN2O3S.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;13-9-6-11(14-7-9)12(16)8-15-19(17,18)10-4-2-1-3-5-10;;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);1-5,9,11,14-15H,6-8H2;1H;;1H2/t23-,24-;;9-,11+;;;/m1.1.../s1
InChIKeyKWUZWMAJHUWOTC-SWCOCASUSA-N
XLogP7.37
TPSA274.61 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001293.99
LogP ≤ 57.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of CID 161155844?
The IUPAC name of CID 161155844 (CID 161155844) is not available.
What is the SMILES notation for CID 161155844?
The canonical SMILES for CID 161155844 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=C(CNS(=O)(=O)c1ccccc1)[C@@H]1C[C@@H](F)CN1.S.S=S.
What is the InChIKey of CID 161155844?
The InChIKey is KWUZWMAJHUWOTC-SWCOCASUSA-N. The full InChI is InChI=1S/C29H30FN5O4S.C17H15N3O3.C12H15FN2O3S.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;13-9-6-11(14-7-9)12(16)8-15-19(17,18)10-4-2-1-3-5-10;;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);1-5,9,11,14-15H,6-8H2;1H;;1H2/t23-,24-;;9-,11+;;;/m1.1.../s1.
What are the key properties of CID 161155844?
CID 161155844 has a molecular weight of 1293.99 g/mol, XLogP of 7.37, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161155844 is sourced from PubChem (CID 161155844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).