1-[[[(1R)-1-(4-acetyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid

C29H38N2O8 — CID 167096058

About 1-[[[(1R)-1-(4-acetyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid

1-[[[(1R)-1-(4-acetyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid (PubChem CID 167096058) has the molecular formula C29H38N2O8 and a molecular weight of 542.63 g/mol. Its IUPAC name is 1-[[[(1R)-1-(4-acetyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[[(1R)-1-(4-acetyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid
• PubChem CID: 167096058
• Molecular Formula: C29H38N2O8
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.26
• IUPAC Name: 1-[[[(1R)-1-(4-acetyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid
• SMILES: CCOC1CC(NC(=O)N(CCOCc2ccccc2)[C@H](C)c2cc(OC)c(C(C)=O)c(OC)c2)(C(=O)O)C1
• InChI: InChI=1S/C29H38N2O8/c1-6-39-23-16-29(17-23,27(33)34)30-28(35)31(12-13-38-18-21-10-8-7-9-11-21)19(2)22-14-24(36-4)26(20(3)32)25(15-22)37-5/h7-11,14-15,19,23H,6,12-13,16-18H2,1-5H3,(H,30,35)(H,33,34)/t19-,23?,29?/m1/s1
• InChIKey: SMWLURVPWMVUGM-LNJFCYROSA-N
• XLogP: 4.22
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[[(1R)-1-(4-acetyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid?

The IUPAC name of 1-[[[(1R)-1-(4-acetyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid (CID 167096058) is 1-[[[(1R)-1-(4-acetyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[[[(1R)-1-(4-acetyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[[[(1R)-1-(4-acetyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)N(CCOCc2ccccc2)[C@H](C)c2cc(OC)c(C(C)=O)c(OC)c2)(C(=O)O)C1.

What is the InChIKey of 1-[[[(1R)-1-(4-acetyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid?

The InChIKey is SMWLURVPWMVUGM-LNJFCYROSA-N. The full InChI is InChI=1S/C29H38N2O8/c1-6-39-23-16-29(17-23,27(33)34)30-28(35)31(12-13-38-18-21-10-8-7-9-11-21)19(2)22-14-24(36-4)26(20(3)32)25(15-22)37-5/h7-11,14-15,19,23H,6,12-13,16-18H2,1-5H3,(H,30,35)(H,33,34)/t19-,23?,29?/m1/s1.

What are the key properties of 1-[[[(1R)-1-(4-acetyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid?

1-[[[(1R)-1-(4-acetyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid has a molecular weight of 542.63 g/mol, XLogP of 4.22, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[(1R)-1-(4-acetyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 167096058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).