tert-butyl 2-[[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]amino]acetate

C29H36ClN3O3 — CID 69224502

IUPACtert-butyl 2-[[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNc1ncccc1-c1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C29H36ClN3O3/c1-28(2,3)36-25(34)16-32-26-22(5-4-8-31-26)21-6-7-24(30)23(12-21)27(35)33-17-29-13-18-9-19(14-29)11-20(10-18)15-29/h4-8,12,18-20H,9-11,13-17H2,1-3H3,(H,31,32)(H,33,35)
InChIKeyJBTZCSCYFGAQEC-UHFFFAOYSA-N
MW510.08 g/mol
LogP6.10
Rot. Bonds7

About tert-butyl 2-[[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]amino]acetate

tert-butyl 2-[[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]amino]acetate (PubChem CID 69224502) has the molecular formula C29H36ClN3O3 and a molecular weight of 510.08 g/mol. Its IUPAC name is tert-butyl 2-[[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]amino]acetate
PubChem CID69224502
Molecular FormulaC29H36ClN3O3
Molecular Weight510.08 g/mol
Exact Mass509.24
IUPAC Nametert-butyl 2-[[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNc1ncccc1-c1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C29H36ClN3O3/c1-28(2,3)36-25(34)16-32-26-22(5-4-8-31-26)21-6-7-24(30)23(12-21)27(35)33-17-29-13-18-9-19(14-29)11-20(10-18)15-29/h4-8,12,18-20H,9-11,13-17H2,1-3H3,(H,31,32)(H,33,35)
InChIKeyJBTZCSCYFGAQEC-UHFFFAOYSA-N
XLogP6.10
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.08
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]amino]acetate (CID 69224502) is tert-butyl 2-[[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]amino]acetate is CC(C)(C)OC(=O)CNc1ncccc1-c1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of tert-butyl 2-[[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]amino]acetate?
The InChIKey is JBTZCSCYFGAQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O3/c1-28(2,3)36-25(34)16-32-26-22(5-4-8-31-26)21-6-7-24(30)23(12-21)27(35)33-17-29-13-18-9-19(14-29)11-20(10-18)15-29/h4-8,12,18-20H,9-11,13-17H2,1-3H3,(H,31,32)(H,33,35).
What are the key properties of tert-butyl 2-[[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]amino]acetate?
tert-butyl 2-[[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]amino]acetate has a molecular weight of 510.08 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]amino]acetate is sourced from PubChem (CID 69224502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).