tert-butyl 3-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]azetidine-1-carboxylate

C29H33N3O4 — CID 156907094

IUPACtert-butyl 3-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]azetidine-1-carboxylate
SMILESCc1ccc(NC(=O)C2CN(C(=O)OC(C)(C)C)C2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C29H33N3O4/c1-18-13-14-22(31-26(33)21-16-32(17-21)28(35)36-29(3,4)5)15-25(18)27(34)30-19(2)23-12-8-10-20-9-6-7-11-24(20)23/h6-15,19,21H,16-17H2,1-5H3,(H,30,34)(H,31,33)/t19-/m1/s1
InChIKeyHFDPWQBUUWQJLN-LJQANCHMSA-N
MW487.60 g/mol
LogP5.44
Rot. Bonds5

About tert-butyl 3-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]azetidine-1-carboxylate

tert-butyl 3-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]azetidine-1-carboxylate (PubChem CID 156907094) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is tert-butyl 3-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]azetidine-1-carboxylate
PubChem CID156907094
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Nametert-butyl 3-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]azetidine-1-carboxylate
SMILESCc1ccc(NC(=O)C2CN(C(=O)OC(C)(C)C)C2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C29H33N3O4/c1-18-13-14-22(31-26(33)21-16-32(17-21)28(35)36-29(3,4)5)15-25(18)27(34)30-19(2)23-12-8-10-20-9-6-7-11-24(20)23/h6-15,19,21H,16-17H2,1-5H3,(H,30,34)(H,31,33)/t19-/m1/s1
InChIKeyHFDPWQBUUWQJLN-LJQANCHMSA-N
XLogP5.44
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]azetidine-1-carboxylate with MolForge

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Related Compounds

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SARS-CoV-2 PLpro Inhibitor, 11
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]azetidine-1-carboxylate (CID 156907094) is tert-butyl 3-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]azetidine-1-carboxylate is Cc1ccc(NC(=O)C2CN(C(=O)OC(C)(C)C)C2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.
What is the InChIKey of tert-butyl 3-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]azetidine-1-carboxylate?
The InChIKey is HFDPWQBUUWQJLN-LJQANCHMSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-18-13-14-22(31-26(33)21-16-32(17-21)28(35)36-29(3,4)5)15-25(18)27(34)30-19(2)23-12-8-10-20-9-6-7-11-24(20)23/h6-15,19,21H,16-17H2,1-5H3,(H,30,34)(H,31,33)/t19-/m1/s1.
What are the key properties of tert-butyl 3-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]azetidine-1-carboxylate?
tert-butyl 3-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]azetidine-1-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 156907094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).