tert-butyl 2-[[3-tert-butyl-5-[[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]carbamoyl]phenyl]methylamino]acetate

C36H48N4O4 — CID 69194990

IUPACtert-butyl 2-[[3-tert-butyl-5-[[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]carbamoyl]phenyl]methylamino]acetate
SMILESCc1ncc(NC(=O)c2cc(CNCC(=O)OC(C)(C)C)cc(C(C)(C)C)c2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1
InChIInChI=1S/C36H48N4O4/c1-23-30(25-11-13-26(14-12-25)32(42)39-22-34(2,3)4)18-29(20-38-23)40-33(43)27-15-24(16-28(17-27)35(5,6)7)19-37-21-31(41)44-36(8,9)10/h11-18,20,37H,19,21-22H2,1-10H3,(H,39,42)(H,40,43)
InChIKeyZRUHCGDUEWQPEM-UHFFFAOYSA-N
MW600.80 g/mol
LogP6.81
Rot. Bonds9

About tert-butyl 2-[[3-tert-butyl-5-[[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]carbamoyl]phenyl]methylamino]acetate

tert-butyl 2-[[3-tert-butyl-5-[[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]carbamoyl]phenyl]methylamino]acetate (PubChem CID 69194990) has the molecular formula C36H48N4O4 and a molecular weight of 600.80 g/mol. Its IUPAC name is tert-butyl 2-[[3-tert-butyl-5-[[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]carbamoyl]phenyl]methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-tert-butyl-5-[[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]carbamoyl]phenyl]methylamino]acetate
PubChem CID69194990
Molecular FormulaC36H48N4O4
Molecular Weight600.80 g/mol
Exact Mass600.37
IUPAC Nametert-butyl 2-[[3-tert-butyl-5-[[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]carbamoyl]phenyl]methylamino]acetate
SMILESCc1ncc(NC(=O)c2cc(CNCC(=O)OC(C)(C)C)cc(C(C)(C)C)c2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1
InChIInChI=1S/C36H48N4O4/c1-23-30(25-11-13-26(14-12-25)32(42)39-22-34(2,3)4)18-29(20-38-23)40-33(43)27-15-24(16-28(17-27)35(5,6)7)19-37-21-31(41)44-36(8,9)10/h11-18,20,37H,19,21-22H2,1-10H3,(H,39,42)(H,40,43)
InChIKeyZRUHCGDUEWQPEM-UHFFFAOYSA-N
XLogP6.81
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.80
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-tert-butyl-5-[[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]carbamoyl]phenyl]methylamino]acetate?
The IUPAC name of tert-butyl 2-[[3-tert-butyl-5-[[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]carbamoyl]phenyl]methylamino]acetate (CID 69194990) is tert-butyl 2-[[3-tert-butyl-5-[[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]carbamoyl]phenyl]methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[3-tert-butyl-5-[[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]carbamoyl]phenyl]methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[3-tert-butyl-5-[[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]carbamoyl]phenyl]methylamino]acetate is Cc1ncc(NC(=O)c2cc(CNCC(=O)OC(C)(C)C)cc(C(C)(C)C)c2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[[3-tert-butyl-5-[[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]carbamoyl]phenyl]methylamino]acetate?
The InChIKey is ZRUHCGDUEWQPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4O4/c1-23-30(25-11-13-26(14-12-25)32(42)39-22-34(2,3)4)18-29(20-38-23)40-33(43)27-15-24(16-28(17-27)35(5,6)7)19-37-21-31(41)44-36(8,9)10/h11-18,20,37H,19,21-22H2,1-10H3,(H,39,42)(H,40,43).
What are the key properties of tert-butyl 2-[[3-tert-butyl-5-[[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]carbamoyl]phenyl]methylamino]acetate?
tert-butyl 2-[[3-tert-butyl-5-[[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]carbamoyl]phenyl]methylamino]acetate has a molecular weight of 600.80 g/mol, XLogP of 6.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-tert-butyl-5-[[5-[4-(2,2-dimethylpropylcarbamoyl)phenyl]-6-methyl-3-pyridinyl]carbamoyl]phenyl]methylamino]acetate is sourced from PubChem (CID 69194990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).