tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopentan-2-yl]carbamate

C33H43N3O4 — CID 18045616

About tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopentan-2-yl]carbamate (PubChem CID 18045616) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 18045616
• Molecular Formula: C33H43N3O4
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.33
• IUPAC Name: tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopentan-2-yl]carbamate
• SMILES: CCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1C
• InChI: InChI=1S/C33H43N3O4/c1-8-19-36(31(38)28(20-22(2)3)35-32(39)40-33(5,6)7)29(27-16-12-9-13-23(27)4)30(37)34-26-18-17-24-14-10-11-15-25(24)21-26/h9-18,21-22,28-29H,8,19-20H2,1-7H3,(H,34,37)(H,35,39)
• InChIKey: GSSAYYKUHUMLHD-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopentan-2-yl]carbamate (CID 18045616) is tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopentan-2-yl]carbamate is CCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1C.

What is the InChIKey of tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopentan-2-yl]carbamate?

The InChIKey is GSSAYYKUHUMLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O4/c1-8-19-36(31(38)28(20-22(2)3)35-32(39)40-33(5,6)7)29(27-16-12-9-13-23(27)4)30(37)34-26-18-17-24-14-10-11-15-25(24)21-26/h9-18,21-22,28-29H,8,19-20H2,1-7H3,(H,34,37)(H,35,39).

What are the key properties of tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopentan-2-yl]carbamate?

tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopentan-2-yl]carbamate has a molecular weight of 545.72 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18045616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).