tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate

C36H49N3O4 — CID 18042796

About tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 18042796) has the molecular formula C36H49N3O4 and a molecular weight of 587.81 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 18042796
• Molecular Formula: C36H49N3O4
• Molecular Weight: 587.81 g/mol
• Exact Mass: 587.37
• IUPAC Name: tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate
• SMILES: Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)CCC(C)C)cc1
• InChI: InChI=1S/C36H49N3O4/c1-23(2)14-17-26(6)39(34(41)31(24(3)4)38-35(42)43-36(7,8)9)32(28-18-15-25(5)16-19-28)33(40)37-30-21-20-27-12-10-11-13-29(27)22-30/h10-13,15-16,18-24,26,31-32H,14,17H2,1-9H3,(H,37,40)(H,38,42)
• InChIKey: CWSTWHXNJNIIHY-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.81
LogP ≤ 5	8.03
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-[5-methylhexan-2-yl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate (CID 18042796) is tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate is Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)CCC(C)C)cc1.

What is the InChIKey of tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate?

The InChIKey is CWSTWHXNJNIIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O4/c1-23(2)14-17-26(6)39(34(41)31(24(3)4)38-35(42)43-36(7,8)9)32(28-18-15-25(5)16-19-28)33(40)37-30-21-20-27-12-10-11-13-29(27)22-30/h10-13,15-16,18-24,26,31-32H,14,17H2,1-9H3,(H,37,40)(H,38,42).

What are the key properties of tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate?

tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 587.81 g/mol, XLogP of 8.03, 11 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-[5-methylhexan-2-yl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18042796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).