tert-butyl N-[3-methyl-1-[2-methylbutan-2-yl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate

C35H47N3O4 — CID 18025111

About tert-butyl N-[3-methyl-1-[2-methylbutan-2-yl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[3-methyl-1-[2-methylbutan-2-yl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 18025111) has the molecular formula C35H47N3O4 and a molecular weight of 573.78 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-[2-methylbutan-2-yl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-methyl-1-[2-methylbutan-2-yl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 18025111
• Molecular Formula: C35H47N3O4
• Molecular Weight: 573.78 g/mol
• Exact Mass: 573.36
• IUPAC Name: tert-butyl N-[3-methyl-1-[2-methylbutan-2-yl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C)c1)C(C)(C)CC
• InChI: InChI=1S/C35H47N3O4/c1-10-24(4)29(37-33(41)42-34(5,6)7)32(40)38(35(8,9)11-2)30(27-18-14-15-23(3)21-27)31(39)36-28-20-19-25-16-12-13-17-26(25)22-28/h12-22,24,29-30H,10-11H2,1-9H3,(H,36,39)(H,37,41)
• InChIKey: OPZBKOLJIXUYAI-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.78
LogP ≤ 5	7.78
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-[2-methylbutan-2-yl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-methyl-1-[2-methylbutan-2-yl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate (CID 18025111) is tert-butyl N-[3-methyl-1-[2-methylbutan-2-yl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-methyl-1-[2-methylbutan-2-yl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C)c1)C(C)(C)CC.

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

The InChIKey is OPZBKOLJIXUYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O4/c1-10-24(4)29(37-33(41)42-34(5,6)7)32(40)38(35(8,9)11-2)30(27-18-14-15-23(3)21-27)31(39)36-28-20-19-25-16-12-13-17-26(25)22-28/h12-22,24,29-30H,10-11H2,1-9H3,(H,36,39)(H,37,41).

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

tert-butyl N-[3-methyl-1-[2-methylbutan-2-yl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 573.78 g/mol, XLogP of 7.78, 10 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-[2-methylbutan-2-yl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18025111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).