CID 53315913

C34H32BrN3O8S — CID 53315913

IUPAC—
SMILESCCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N([S+](=O)([O-])c2ccc(Br)cc2)C3=N1
InChIInChI=1S/C34H32BrN3O8S/c1-4-45-31(40)27-28(32(41)46-5-2)36-33-34(19-26(30(39)44-3)38(33)47(42,43)23-17-15-22(35)16-18-23)24-13-9-10-14-25(24)37(29(27)34)20-21-11-7-6-8-12-21/h6-18,26,29H,4-5,19-20H2,1-3H3/t26-,29?,34-/m0/s1
InChIKeyKPUGBUZWRIYLGR-ZZDADZMISA-N
MW722.61 g/mol
LogP4.72
Rot. Bonds9

About CID 53315913

CID 53315913 (PubChem CID 53315913) has the molecular formula C34H32BrN3O8S and a molecular weight of 722.61 g/mol.

Molecular Properties

Compound NameCID 53315913
PubChem CID53315913
Molecular FormulaC34H32BrN3O8S
Molecular Weight722.61 g/mol
Exact Mass721.11
IUPAC Name—
SMILESCCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N([S+](=O)([O-])c2ccc(Br)cc2)C3=N1
InChIInChI=1S/C34H32BrN3O8S/c1-4-45-31(40)27-28(32(41)46-5-2)36-33-34(19-26(30(39)44-3)38(33)47(42,43)23-17-15-22(35)16-18-23)24-13-9-10-14-25(24)37(29(27)34)20-21-11-7-6-8-12-21/h6-18,26,29H,4-5,19-20H2,1-3H3/t26-,29?,34-/m0/s1
InChIKeyKPUGBUZWRIYLGR-ZZDADZMISA-N
XLogP4.72
TPSA137.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.61
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 53315923
CID 53315923
10-O,11-O-diethyl 15-O-methyl (1S,15S)-8-[(4-cyanophenyl)methyl]-14-(4-cyanophenyl)sulfonyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
CID 53315944
10-O,11-O-diethyl 15-O-methyl (1S,15S)-14-(2-methylphenyl)sulfonyl-8-[[4-(trifluoromethyl)phenyl]methyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
CID 53315928
trimethyl (1S,9R,15S)-8-benzyl-14-(thiophene-2-carbonyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
CID 16759770
14-O-ethyl 10-O,11-O,15-O-trimethyl (1S,9R,15S)-8-methyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,14,15-tetracarboxylate
CID 16759804
trimethyl (1S,9R,15S)-8-but-2-ynyl-14-(2-phenylmethoxyacetyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
CID 16759796
trimethyl (1S,9R,15S)-8-methyl-14-(2-phenylmethoxyacetyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
CID 16759781
trimethyl 8-methyl-14-(propylcarbamoyl)-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
CID 75307875
trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-prop-2-enyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
CID 16759836
dimethyl (7aR,12bS)-4-benzyl-8-[5-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]pentyl]-3-oxo-2,7a-dihydro-1H-indolo[2,3-d][1,8]naphthyridine-6,7-dicarboxylate
CID 54580420
methyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate
CID 54545913
ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1217465

Frequently Asked Questions

What is the IUPAC name of CID 53315913?
The IUPAC name of CID 53315913 (CID 53315913) is not available.
What is the SMILES notation for CID 53315913?
The canonical SMILES for CID 53315913 is CCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N([S+](=O)([O-])c2ccc(Br)cc2)C3=N1.
What is the InChIKey of CID 53315913?
The InChIKey is KPUGBUZWRIYLGR-ZZDADZMISA-N. The full InChI is InChI=1S/C34H32BrN3O8S/c1-4-45-31(40)27-28(32(41)46-5-2)36-33-34(19-26(30(39)44-3)38(33)47(42,43)23-17-15-22(35)16-18-23)24-13-9-10-14-25(24)37(29(27)34)20-21-11-7-6-8-12-21/h6-18,26,29H,4-5,19-20H2,1-3H3/t26-,29?,34-/m0/s1.
What are the key properties of CID 53315913?
CID 53315913 has a molecular weight of 722.61 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53315913 is sourced from PubChem (CID 53315913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).