1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3-propan-2-yloxycyclobutane-1-carboxylic acid

C32H46N2O6 — CID 176799236

About 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3-propan-2-yloxycyclobutane-1-carboxylic acid

1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3-propan-2-yloxycyclobutane-1-carboxylic acid (PubChem CID 176799236) has the molecular formula C32H46N2O6 and a molecular weight of 554.73 g/mol. Its IUPAC name is 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3-propan-2-yloxycyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3-propan-2-yloxycyclobutane-1-carboxylic acid
• PubChem CID: 176799236
• Molecular Formula: C32H46N2O6
• Molecular Weight: 554.73 g/mol
• Exact Mass: 554.34
• IUPAC Name: 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3-propan-2-yloxycyclobutane-1-carboxylic acid
• SMILES: CCOc1cc([C@@H](C)N(CCCCc2ccccc2)C(=O)NC2(C(=O)O)CC(OC(C)C)C2)cc(OCC)c1C
• InChI: InChI=1S/C32H46N2O6/c1-7-38-28-18-26(19-29(23(28)5)39-8-2)24(6)34(17-13-12-16-25-14-10-9-11-15-25)31(37)33-32(30(35)36)20-27(21-32)40-22(3)4/h9-11,14-15,18-19,22,24,27H,7-8,12-13,16-17,20-21H2,1-6H3,(H,33,37)(H,35,36)/t24-,27?,32?/m1/s1
• InChIKey: LMUNNJPABXKALT-JQFBHHMMSA-N
• XLogP: 6.30
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.73
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3-propan-2-yloxycyclobutane-1-carboxylic acid?

The IUPAC name of 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3-propan-2-yloxycyclobutane-1-carboxylic acid (CID 176799236) is 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3-propan-2-yloxycyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3-propan-2-yloxycyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3-propan-2-yloxycyclobutane-1-carboxylic acid is CCOc1cc([C@@H](C)N(CCCCc2ccccc2)C(=O)NC2(C(=O)O)CC(OC(C)C)C2)cc(OCC)c1C.

What is the InChIKey of 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3-propan-2-yloxycyclobutane-1-carboxylic acid?

The InChIKey is LMUNNJPABXKALT-JQFBHHMMSA-N. The full InChI is InChI=1S/C32H46N2O6/c1-7-38-28-18-26(19-29(23(28)5)39-8-2)24(6)34(17-13-12-16-25-14-10-9-11-15-25)31(37)33-32(30(35)36)20-27(21-32)40-22(3)4/h9-11,14-15,18-19,22,24,27H,7-8,12-13,16-17,20-21H2,1-6H3,(H,33,37)(H,35,36)/t24-,27?,32?/m1/s1.

What are the key properties of 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3-propan-2-yloxycyclobutane-1-carboxylic acid?

1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3-propan-2-yloxycyclobutane-1-carboxylic acid has a molecular weight of 554.73 g/mol, XLogP of 6.30, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3-propan-2-yloxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 176799236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).