(3R)-N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide

C30H46N2O5 — CID 93109665

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

(3R)-N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide (PubChem CID 93109665) has the molecular formula C30H46N2O5 and a molecular weight of 514.71 g/mol. Its IUPAC name is (3R)-N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide.

Molecular Properties

• Compound Name: (3R)-N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide
• PubChem CID: 93109665
• Molecular Formula: C30H46N2O5
• Molecular Weight: 514.71 g/mol
• Exact Mass: 514.34
• IUPAC Name: (3R)-N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide
• SMILES: CC[C@H](C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(=O)C[C@H](C)CC(C)(C)C
• InChI: InChI=1S/C30H46N2O5/c1-9-23(3)32(28(33)17-22(2)19-30(4,5)6)21-29(34)31(20-25-11-10-16-37-25)15-14-24-12-13-26(35-7)27(18-24)36-8/h10-13,16,18,22-23H,9,14-15,17,19-21H2,1-8H3/t22-,23-/m0/s1
• InChIKey: OKBMXRREUVTDKQ-GOTSBHOMSA-N
• XLogP: 5.96
• TPSA: 72.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• 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 (3R)-N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide?

The IUPAC name of (3R)-N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide (CID 93109665) is (3R)-N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide.

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

The canonical SMILES for (3R)-N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide is CC[C@H](C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(=O)C[C@H](C)CC(C)(C)C.

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

The InChIKey is OKBMXRREUVTDKQ-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H46N2O5/c1-9-23(3)32(28(33)17-22(2)19-30(4,5)6)21-29(34)31(20-25-11-10-16-37-25)15-14-24-12-13-26(35-7)27(18-24)36-8/h10-13,16,18,22-23H,9,14-15,17,19-21H2,1-8H3/t22-,23-/m0/s1.

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

(3R)-N-[(2S)-butan-2-yl]-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, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide is sourced from PubChem (CID 93109665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).