(3S)-N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide

C30H46N2O5 — CID 92970707

About (3S)-N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide

(3S)-N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide (PubChem CID 92970707) has the molecular formula C30H46N2O5 and a molecular weight of 514.71 g/mol. Its IUPAC name is (3S)-N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide.

Molecular Properties

• Compound Name: (3S)-N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide
• PubChem CID: 92970707
• Molecular Formula: C30H46N2O5
• Molecular Weight: 514.71 g/mol
• Exact Mass: 514.34
• IUPAC Name: (3S)-N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide
• SMILES: COc1ccc(CCN(Cc2ccco2)C(=O)CN(C(=O)C[C@@H](C)CC(C)(C)C)C(C)(C)C)cc1OC
• InChI: InChI=1S/C30H46N2O5/c1-22(19-29(2,3)4)17-27(33)32(30(5,6)7)21-28(34)31(20-24-11-10-16-37-24)15-14-23-12-13-25(35-8)26(18-23)36-9/h10-13,16,18,22H,14-15,17,19-21H2,1-9H3/t22-/m1/s1
• InChIKey: CEWKSZOSECCCEE-JOCHJYFZSA-N
• XLogP: 5.96
• TPSA: 72.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.71
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide?

The IUPAC name of (3S)-N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide (CID 92970707) is (3S)-N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide.

What is the SMILES notation for (3S)-N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide?

The canonical SMILES for (3S)-N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide is COc1ccc(CCN(Cc2ccco2)C(=O)CN(C(=O)C[C@@H](C)CC(C)(C)C)C(C)(C)C)cc1OC.

What is the InChIKey of (3S)-N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide?

The InChIKey is CEWKSZOSECCCEE-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H46N2O5/c1-22(19-29(2,3)4)17-27(33)32(30(5,6)7)21-28(34)31(20-24-11-10-16-37-24)15-14-23-12-13-25(35-8)26(18-23)36-9/h10-13,16,18,22H,14-15,17,19-21H2,1-9H3/t22-/m1/s1.

What are the key properties of (3S)-N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide?

(3S)-N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide has a molecular weight of 514.71 g/mol, XLogP of 5.96, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide is sourced from PubChem (CID 92970707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).