CID 160737570

About CID 160737570

CID 160737570 (PubChem CID 160737570) has the molecular formula C140H222BBr2ClFN24O31S11 and a molecular weight of 3316.27 g/mol.

Molecular Properties

Compound Name	CID 160737570
PubChem CID	160737570
Molecular Formula	C140H222BBr2ClFN24O31S11
Molecular Weight	3316.27 g/mol
Exact Mass	3311.17
IUPAC Name	—
SMILES	CC(C)(C)NS(=O)(=O)c1cc(N)ccc1-c1cnc(C2CC(N)C2)s1.CC(C)(C)NS(=O)(=O)c1cc(N)ccc1-c1cnc(C2CC(NC(=O)OC(C)(C)C)C2)s1.CC(C)(C)OC(=O)NC1CC(C(N)=O)C1.CC(C)(C)OC(=O)NC1CC(C(N)=S)C1.CC(C)(C)OC(=O)NC1CC(OC=O)C1.CC(C)(C)OC(=O)NC1CC(c2ncc(Br)s2)C1.CC(C)(C)OC(=O)NC1CC(c2nccs2)C1.CC(C)OC(=O)Cl.CC(C)OC(=O)Nc1ccc(-c2cnc(C3CC(NC(=O)OC(C)C)C3)s2)c(S(=O)(=O)NC(C)(C)C)c1.CCOC(CBr)OCC.Cc1ccc(N)cc1S(=O)(=O)NC(C)(C)C.[2H]CF.[B]=NS
InChI	InChI=1S/C25H36N4O6S2.C22H32N4O4S2.C17H24N4O2S2.C12H17BrN2O2S.C12H18N2O2S.C11H18N2O2S.C10H18N2O3.C10H18N2O2S.C10H17NO4.C6H13BrO2.C4H7ClO2.CH3F.BHNS/c1-14(2)34-23(30)27-17-8-9-19(21(12-17)37(32,33)29-25(5,6)7)20-13-26-22(36-20)16-10-18(11-16)28-24(31)35-15(3)4;1-21(2,3)26-32(28,29)18-11-14(23)7-8-16(18)17-12-24-19(31-17)13-9-15(10-13)25-20(27)30-22(4,5)6;1-17(2,3)21-25(22,23)15-8-11(18)4-5-13(15)14-9-20-16(24-14)10-6-12(19)7-10;1-12(2,3)17-11(16)15-8-4-7(5-8)10-14-6-9(13)18-10;1-12(2,3)16-11(15)14-9-6-8(7-9)10-13-4-5-17-10;1-8-5-6-9(12)7-10(8)16(14,15)13-11(2,3)4;1-10(2,3)15-9(14)12-7-4-6(5-7)8(11)13;1-10(2,3)14-9(13)12-7-4-6(5-7)8(11)15;1-10(2,3)15-9(13)11-7-4-8(5-7)14-6-12;1-3-8-6(5-7)9-4-2;1-3(2)7-4(5)6;1-2;1-2-3/h8-9,12-16,18,29H,10-11H2,1-7H3,(H,27,30)(H,28,31);7-8,11-13,15,26H,9-10,23H2,1-6H3,(H,25,27);4-5,8-10,12,21H,6-7,18-19H2,1-3H3;6-8H,4-5H2,1-3H3,(H,15,16);4-5,8-9H,6-7H2,1-3H3,(H,14,15);5-7,13H,12H2,1-4H3;6-7H,4-5H2,1-3H3,(H2,11,13)(H,12,14);6-7H,4-5H2,1-3H3,(H2,11,15)(H,12,13);6-8H,4-5H2,1-3H3,(H,11,13);6H,3-5H2,1-2H3;3H,1-2H3;1H3;3H/i;;;;;;;;;;;1D;
InChIKey	XVYXNXLPRVFYDB-AUHMNWCXSA-N
XLogP	28.27
TPSA	812.38 Å²
H-Bond Donors	19
H-Bond Acceptors	48
Rotatable Bonds	36
Heavy Atoms	211
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3316.27
LogP ≤ 5	28.27
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 160737570?

The IUPAC name of CID 160737570 (CID 160737570) is not available.

What is the SMILES notation for CID 160737570?

The canonical SMILES for CID 160737570 is CC(C)(C)NS(=O)(=O)c1cc(N)ccc1-c1cnc(C2CC(N)C2)s1.CC(C)(C)NS(=O)(=O)c1cc(N)ccc1-c1cnc(C2CC(NC(=O)OC(C)(C)C)C2)s1.CC(C)(C)OC(=O)NC1CC(C(N)=O)C1.CC(C)(C)OC(=O)NC1CC(C(N)=S)C1.CC(C)(C)OC(=O)NC1CC(OC=O)C1.CC(C)(C)OC(=O)NC1CC(c2ncc(Br)s2)C1.CC(C)(C)OC(=O)NC1CC(c2nccs2)C1.CC(C)OC(=O)Cl.CC(C)OC(=O)Nc1ccc(-c2cnc(C3CC(NC(=O)OC(C)C)C3)s2)c(S(=O)(=O)NC(C)(C)C)c1.CCOC(CBr)OCC.Cc1ccc(N)cc1S(=O)(=O)NC(C)(C)C.[2H]CF.[B]=NS.

What is the InChIKey of CID 160737570?

The InChIKey is XVYXNXLPRVFYDB-AUHMNWCXSA-N. The full InChI is InChI=1S/C25H36N4O6S2.C22H32N4O4S2.C17H24N4O2S2.C12H17BrN2O2S.C12H18N2O2S.C11H18N2O2S.C10H18N2O3.C10H18N2O2S.C10H17NO4.C6H13BrO2.C4H7ClO2.CH3F.BHNS/c1-14(2)34-23(30)27-17-8-9-19(21(12-17)37(32,33)29-25(5,6)7)20-13-26-22(36-20)16-10-18(11-16)28-24(31)35-15(3)4;1-21(2,3)26-32(28,29)18-11-14(23)7-8-16(18)17-12-24-19(31-17)13-9-15(10-13)25-20(27)30-22(4,5)6;1-17(2,3)21-25(22,23)15-8-11(18)4-5-13(15)14-9-20-16(24-14)10-6-12(19)7-10;1-12(2,3)17-11(16)15-8-4-7(5-8)10-14-6-9(13)18-10;1-12(2,3)16-11(15)14-9-6-8(7-9)10-13-4-5-17-10;1-8-5-6-9(12)7-10(8)16(14,15)13-11(2,3)4;1-10(2,3)15-9(14)12-7-4-6(5-7)8(11)13;1-10(2,3)14-9(13)12-7-4-6(5-7)8(11)15;1-10(2,3)15-9(13)11-7-4-8(5-7)14-6-12;1-3-8-6(5-7)9-4-2;1-3(2)7-4(5)6;1-2;1-2-3/h8-9,12-16,18,29H,10-11H2,1-7H3,(H,27,30)(H,28,31);7-8,11-13,15,26H,9-10,23H2,1-6H3,(H,25,27);4-5,8-10,12,21H,6-7,18-19H2,1-3H3;6-8H,4-5H2,1-3H3,(H,15,16);4-5,8-9H,6-7H2,1-3H3,(H,14,15);5-7,13H,12H2,1-4H3;6-7H,4-5H2,1-3H3,(H2,11,13)(H,12,14);6-7H,4-5H2,1-3H3,(H2,11,15)(H,12,13);6-8H,4-5H2,1-3H3,(H,11,13);6H,3-5H2,1-2H3;3H,1-2H3;1H3;3H/i;;;;;;;;;;;1D;.

What are the key properties of CID 160737570?

CID 160737570 has a molecular weight of 3316.27 g/mol, XLogP of 28.27, 36 rotatable bonds, 19 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160737570 is sourced from PubChem (CID 160737570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).