N-[(4-chlorophenyl)methyl]-2-[5-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide

C40H46BClN6O3 — CID 171058007

IUPACN-[(4-chlorophenyl)methyl]-2-[5-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide
SMILESCC1(C)OB(CCCC[C@H](NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2nnnn2CC(=O)NCc2ccc(Cl)cc2)OC1(C)C
InChIInChI=1S/C40H46BClN6O3/c1-38(2)39(3,4)51-41(50-38)27-15-14-22-35(37-45-46-47-48(37)29-36(49)43-28-30-23-25-34(42)26-24-30)44-40(31-16-8-5-9-17-31,32-18-10-6-11-19-32)33-20-12-7-13-21-33/h5-13,16-21,23-26,35,44H,14-15,22,27-29H2,1-4H3,(H,43,49)/t35-/m0/s1
InChIKeyWYOSWVSVVKRLHL-DHUJRADRSA-N
MW705.11 g/mol
LogP7.53
Rot. Bonds15

About N-[(4-chlorophenyl)methyl]-2-[5-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[5-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide (PubChem CID 171058007) has the molecular formula C40H46BClN6O3 and a molecular weight of 705.11 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[5-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[5-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide
PubChem CID171058007
Molecular FormulaC40H46BClN6O3
Molecular Weight705.11 g/mol
Exact Mass704.34
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[5-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide
SMILESCC1(C)OB(CCCC[C@H](NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2nnnn2CC(=O)NCc2ccc(Cl)cc2)OC1(C)C
InChIInChI=1S/C40H46BClN6O3/c1-38(2)39(3,4)51-41(50-38)27-15-14-22-35(37-45-46-47-48(37)29-36(49)43-28-30-23-25-34(42)26-24-30)44-40(31-16-8-5-9-17-31,32-18-10-6-11-19-32)33-20-12-7-13-21-33/h5-13,16-21,23-26,35,44H,14-15,22,27-29H2,1-4H3,(H,43,49)/t35-/m0/s1
InChIKeyWYOSWVSVVKRLHL-DHUJRADRSA-N
XLogP7.53
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.11
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[5-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[5-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide (CID 171058007) is N-[(4-chlorophenyl)methyl]-2-[5-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[5-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[5-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide is CC1(C)OB(CCCC[C@H](NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2nnnn2CC(=O)NCc2ccc(Cl)cc2)OC1(C)C.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[5-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide?
The InChIKey is WYOSWVSVVKRLHL-DHUJRADRSA-N. The full InChI is InChI=1S/C40H46BClN6O3/c1-38(2)39(3,4)51-41(50-38)27-15-14-22-35(37-45-46-47-48(37)29-36(49)43-28-30-23-25-34(42)26-24-30)44-40(31-16-8-5-9-17-31,32-18-10-6-11-19-32)33-20-12-7-13-21-33/h5-13,16-21,23-26,35,44H,14-15,22,27-29H2,1-4H3,(H,43,49)/t35-/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[5-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[5-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide has a molecular weight of 705.11 g/mol, XLogP of 7.53, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[5-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide is sourced from PubChem (CID 171058007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).