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

C37H49BN6O3 — CID 171058031

IUPACN-butyl-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide
SMILESCCCCNC(=O)Cn1nnnc1C(CCCCB1OC(C)(C)C(C)(C)O1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H49BN6O3/c1-6-7-27-39-33(45)28-44-34(41-42-43-44)32(25-17-18-26-38-46-35(2,3)36(4,5)47-38)40-37(29-19-11-8-12-20-29,30-21-13-9-14-22-30)31-23-15-10-16-24-31/h8-16,19-24,32,40H,6-7,17-18,25-28H2,1-5H3,(H,39,45)
InChIKeyKPMMSAPWZYHTDP-UHFFFAOYSA-N
MW636.65 g/mol
LogP6.47
Rot. Bonds16

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

N-butyl-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide (PubChem CID 171058031) has the molecular formula C37H49BN6O3 and a molecular weight of 636.65 g/mol. Its IUPAC name is N-butyl-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide
PubChem CID171058031
Molecular FormulaC37H49BN6O3
Molecular Weight636.65 g/mol
Exact Mass636.40
IUPAC NameN-butyl-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide
SMILESCCCCNC(=O)Cn1nnnc1C(CCCCB1OC(C)(C)C(C)(C)O1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H49BN6O3/c1-6-7-27-39-33(45)28-44-34(41-42-43-44)32(25-17-18-26-38-46-35(2,3)36(4,5)47-38)40-37(29-19-11-8-12-20-29,30-21-13-9-14-22-30)31-23-15-10-16-24-31/h8-16,19-24,32,40H,6-7,17-18,25-28H2,1-5H3,(H,39,45)
InChIKeyKPMMSAPWZYHTDP-UHFFFAOYSA-N
XLogP6.47
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.65
LogP ≤ 56.47
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-butyl-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide?
The IUPAC name of N-butyl-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide (CID 171058031) is N-butyl-2-[5-[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-butyl-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide?
The canonical SMILES for N-butyl-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide is CCCCNC(=O)Cn1nnnc1C(CCCCB1OC(C)(C)C(C)(C)O1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-butyl-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide?
The InChIKey is KPMMSAPWZYHTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49BN6O3/c1-6-7-27-39-33(45)28-44-34(41-42-43-44)32(25-17-18-26-38-46-35(2,3)36(4,5)47-38)40-37(29-19-11-8-12-20-29,30-21-13-9-14-22-30)31-23-15-10-16-24-31/h8-16,19-24,32,40H,6-7,17-18,25-28H2,1-5H3,(H,39,45).
What are the key properties of N-butyl-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide?
N-butyl-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide has a molecular weight of 636.65 g/mol, XLogP of 6.47, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide is sourced from PubChem (CID 171058031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).