CID 159550064

C84H98BBrClN14O10U — CID 159550064

IUPAC—
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N)C1.CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc(Cn3ncc4ccccc43)cc2)C1.CN(C(=O)c1ccc(Cn2ncc3ccccc32)cc1)[C@@H]1CCNC1.COC(=O)c1ccc(CBr)cc1.Cl.O=C(O)c1ccc(Cn2ncc3ccccc32)cc1.[3H][B][3H].[U].c1ccc2[nH]ncc2c1
InChIInChI=1S/C24H28N4O3.C20H22N4O.C15H12N2O2.C9H9BrO2.C9H18N2O2.C7H6N2.BH2.ClH.U/c1-24(2,3)31-23(30)27-13-12-20(16-27)26-22(29)18-10-8-17(9-11-18)15-28-21-7-5-4-6-19(21)14-25-28;1-23(18-10-11-21-13-18)20(25)16-8-6-15(7-9-16)14-24-19-5-3-2-4-17(19)12-22-24;18-15(19)12-7-5-11(6-8-12)10-17-14-4-2-1-3-13(14)9-16-17;1-12-9(11)8-4-2-7(6-10)3-5-8;1-9(2,3)13-8(12)11-5-4-7(10)6-11;1-2-4-7-6(3-1)5-8-9-7;;;/h4-11,14,20H,12-13,15-16H2,1-3H3,(H,26,29);2-9,12,18,21H,10-11,13-14H2,1H3;1-9H,10H2,(H,18,19);2-5H,6H2,1H3;7H,4-6,10H2,1-3H3;1-5H,(H,8,9);1H2;1H;/t20-;18-;;;7-;;;;/m11..1..../s1/i;;;;;;1T2;;
InChIKeyFGPYXHHWOPLRKW-UDCCGHLBSA-N
MW1832.01 g/mol
LogP13.52
Rot. Bonds13

About CID 159550064

CID 159550064 (PubChem CID 159550064) has the molecular formula C84H98BBrClN14O10U and a molecular weight of 1832.01 g/mol.

Molecular Properties

Compound NameCID 159550064
PubChem CID159550064
Molecular FormulaC84H98BBrClN14O10U
Molecular Weight1832.01 g/mol
Exact Mass1829.72
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N)C1.CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc(Cn3ncc4ccccc43)cc2)C1.CN(C(=O)c1ccc(Cn2ncc3ccccc32)cc1)[C@@H]1CCNC1.COC(=O)c1ccc(CBr)cc1.Cl.O=C(O)c1ccc(Cn2ncc3ccccc32)cc1.[3H][B][3H].[U].c1ccc2[nH]ncc2c1
InChIInChI=1S/C24H28N4O3.C20H22N4O.C15H12N2O2.C9H9BrO2.C9H18N2O2.C7H6N2.BH2.ClH.U/c1-24(2,3)31-23(30)27-13-12-20(16-27)26-22(29)18-10-8-17(9-11-18)15-28-21-7-5-4-6-19(21)14-25-28;1-23(18-10-11-21-13-18)20(25)16-8-6-15(7-9-16)14-24-19-5-3-2-4-17(19)12-22-24;18-15(19)12-7-5-11(6-8-12)10-17-14-4-2-1-3-13(14)9-16-17;1-12-9(11)8-4-2-7(6-10)3-5-8;1-9(2,3)13-8(12)11-5-4-7(10)6-11;1-2-4-7-6(3-1)5-8-9-7;;;/h4-11,14,20H,12-13,15-16H2,1-3H3,(H,26,29);2-9,12,18,21H,10-11,13-14H2,1H3;1-9H,10H2,(H,18,19);2-5H,6H2,1H3;7H,4-6,10H2,1-3H3;1-5H,(H,8,9);1H2;1H;/t20-;18-;;;7-;;;;/m11..1..../s1/i;;;;;;1T2;;
InChIKeyFGPYXHHWOPLRKW-UDCCGHLBSA-N
XLogP13.52
TPSA292.28 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001832.01
LogP ≤ 513.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159550064?
The IUPAC name of CID 159550064 (CID 159550064) is not available.
What is the SMILES notation for CID 159550064?
The canonical SMILES for CID 159550064 is CC(C)(C)OC(=O)N1CC[C@@H](N)C1.CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc(Cn3ncc4ccccc43)cc2)C1.CN(C(=O)c1ccc(Cn2ncc3ccccc32)cc1)[C@@H]1CCNC1.COC(=O)c1ccc(CBr)cc1.Cl.O=C(O)c1ccc(Cn2ncc3ccccc32)cc1.[3H][B][3H].[U].c1ccc2[nH]ncc2c1.
What is the InChIKey of CID 159550064?
The InChIKey is FGPYXHHWOPLRKW-UDCCGHLBSA-N. The full InChI is InChI=1S/C24H28N4O3.C20H22N4O.C15H12N2O2.C9H9BrO2.C9H18N2O2.C7H6N2.BH2.ClH.U/c1-24(2,3)31-23(30)27-13-12-20(16-27)26-22(29)18-10-8-17(9-11-18)15-28-21-7-5-4-6-19(21)14-25-28;1-23(18-10-11-21-13-18)20(25)16-8-6-15(7-9-16)14-24-19-5-3-2-4-17(19)12-22-24;18-15(19)12-7-5-11(6-8-12)10-17-14-4-2-1-3-13(14)9-16-17;1-12-9(11)8-4-2-7(6-10)3-5-8;1-9(2,3)13-8(12)11-5-4-7(10)6-11;1-2-4-7-6(3-1)5-8-9-7;;;/h4-11,14,20H,12-13,15-16H2,1-3H3,(H,26,29);2-9,12,18,21H,10-11,13-14H2,1H3;1-9H,10H2,(H,18,19);2-5H,6H2,1H3;7H,4-6,10H2,1-3H3;1-5H,(H,8,9);1H2;1H;/t20-;18-;;;7-;;;;/m11..1..../s1/i;;;;;;1T2;;.
What are the key properties of CID 159550064?
CID 159550064 has a molecular weight of 1832.01 g/mol, XLogP of 13.52, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159550064 is sourced from PubChem (CID 159550064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).