[(3R)-3-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid

C34H39BCl2N6O2 — CID 58967240

IUPAC[(3R)-3-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid
SMILESCB(O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Cl)cnc32)[C@@H](C(=O)N(CCCn2cnc(C)c2)Cc2ccccc2)C1
InChIInChI=1S/C34H39BCl2N6O2/c1-24-20-40(23-39-24)13-6-14-41(21-25-7-4-3-5-8-25)34(44)31-22-42(35(2)45)15-16-43(31)33-30-12-11-28(36)17-26(30)9-10-27-18-29(37)19-38-32(27)33/h3-5,7-8,11-12,17-20,23,31,33,45H,6,9-10,13-16,21-22H2,1-2H3/t31-,33?/m1/s1
InChIKeyVNROPROXWZYRNV-GWLFDFPQSA-N
MW645.44 g/mol
LogP5.30
Rot. Bonds9

About [(3R)-3-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid

[(3R)-3-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid (PubChem CID 58967240) has the molecular formula C34H39BCl2N6O2 and a molecular weight of 645.44 g/mol. Its IUPAC name is [(3R)-3-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(3R)-3-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid
PubChem CID58967240
Molecular FormulaC34H39BCl2N6O2
Molecular Weight645.44 g/mol
Exact Mass644.26
IUPAC Name[(3R)-3-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid
SMILESCB(O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Cl)cnc32)[C@@H](C(=O)N(CCCn2cnc(C)c2)Cc2ccccc2)C1
InChIInChI=1S/C34H39BCl2N6O2/c1-24-20-40(23-39-24)13-6-14-41(21-25-7-4-3-5-8-25)34(44)31-22-42(35(2)45)15-16-43(31)33-30-12-11-28(36)17-26(30)9-10-27-18-29(37)19-38-32(27)33/h3-5,7-8,11-12,17-20,23,31,33,45H,6,9-10,13-16,21-22H2,1-2H3/t31-,33?/m1/s1
InChIKeyVNROPROXWZYRNV-GWLFDFPQSA-N
XLogP5.30
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.44
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid?
The IUPAC name of [(3R)-3-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid (CID 58967240) is [(3R)-3-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid.
What is the SMILES notation for [(3R)-3-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid?
The canonical SMILES for [(3R)-3-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid is CB(O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Cl)cnc32)[C@@H](C(=O)N(CCCn2cnc(C)c2)Cc2ccccc2)C1.
What is the InChIKey of [(3R)-3-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid?
The InChIKey is VNROPROXWZYRNV-GWLFDFPQSA-N. The full InChI is InChI=1S/C34H39BCl2N6O2/c1-24-20-40(23-39-24)13-6-14-41(21-25-7-4-3-5-8-25)34(44)31-22-42(35(2)45)15-16-43(31)33-30-12-11-28(36)17-26(30)9-10-27-18-29(37)19-38-32(27)33/h3-5,7-8,11-12,17-20,23,31,33,45H,6,9-10,13-16,21-22H2,1-2H3/t31-,33?/m1/s1.
What are the key properties of [(3R)-3-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid?
[(3R)-3-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid has a molecular weight of 645.44 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-methylborinic acid is sourced from PubChem (CID 58967240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).