tert-butyl N-[3-methyl-1-[[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxobutan-2-yl]carbamate

C32H41N3O4 — CID 18040216

About tert-butyl N-[3-methyl-1-[[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[3-methyl-1-[[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxobutan-2-yl]carbamate (PubChem CID 18040216) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-[[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-methyl-1-[[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 18040216
• Molecular Formula: C32H41N3O4
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.31
• IUPAC Name: tert-butyl N-[3-methyl-1-[[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxobutan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C)c1
• InChI: InChI=1S/C32H41N3O4/c1-20(2)27(34-31(38)39-32(6,7)8)30(37)35(21(3)4)28(25-15-11-12-22(5)18-25)29(36)33-26-17-16-23-13-9-10-14-24(23)19-26/h9-21,27-28H,1-8H3,(H,33,36)(H,34,38)
• InChIKey: MIAUUZITOUKBQC-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-[[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-methyl-1-[[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxobutan-2-yl]carbamate (CID 18040216) is tert-butyl N-[3-methyl-1-[[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-methyl-1-[[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-methyl-1-[[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxobutan-2-yl]carbamate is Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C)c1.

What is the InChIKey of tert-butyl N-[3-methyl-1-[[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxobutan-2-yl]carbamate?

The InChIKey is MIAUUZITOUKBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4/c1-20(2)27(34-31(38)39-32(6,7)8)30(37)35(21(3)4)28(25-15-11-12-22(5)18-25)29(36)33-26-17-16-23-13-9-10-14-24(23)19-26/h9-21,27-28H,1-8H3,(H,33,36)(H,34,38).

What are the key properties of tert-butyl N-[3-methyl-1-[[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxobutan-2-yl]carbamate?

tert-butyl N-[3-methyl-1-[[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxobutan-2-yl]carbamate has a molecular weight of 531.70 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-methyl-1-[[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18040216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).