1-[[1-(2-chloro-4-cyclopropyl-3,5-dimethoxyphenyl)ethyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3-methoxycyclobutane-1-carboxylic acid

C29H37ClN2O7 — CID 176799136

About 1-[[1-(2-chloro-4-cyclopropyl-3,5-dimethoxyphenyl)ethyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3-methoxycyclobutane-1-carboxylic acid

1-[[1-(2-chloro-4-cyclopropyl-3,5-dimethoxyphenyl)ethyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3-methoxycyclobutane-1-carboxylic acid (PubChem CID 176799136) has the molecular formula C29H37ClN2O7 and a molecular weight of 561.08 g/mol. Its IUPAC name is 1-[[1-(2-chloro-4-cyclopropyl-3,5-dimethoxyphenyl)ethyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3-methoxycyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[1-(2-chloro-4-cyclopropyl-3,5-dimethoxyphenyl)ethyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3-methoxycyclobutane-1-carboxylic acid
• PubChem CID: 176799136
• Molecular Formula: C29H37ClN2O7
• Molecular Weight: 561.08 g/mol
• Exact Mass: 560.23
• IUPAC Name: 1-[[1-(2-chloro-4-cyclopropyl-3,5-dimethoxyphenyl)ethyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3-methoxycyclobutane-1-carboxylic acid
• SMILES: COc1cc(C(C)N(CCOCc2ccccc2)C(=O)NC2(C(=O)O)CC(OC)C2)c(Cl)c(OC)c1C1CC1
• InChI: InChI=1S/C29H37ClN2O7/c1-18(22-14-23(37-3)24(20-10-11-20)26(38-4)25(22)30)32(12-13-39-17-19-8-6-5-7-9-19)28(35)31-29(27(33)34)15-21(16-29)36-2/h5-9,14,18,20-21H,10-13,15-17H2,1-4H3,(H,31,35)(H,33,34)
• InChIKey: GIYYRZAJOXABJA-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.08
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[1-(2-chloro-4-cyclopropyl-3,5-dimethoxyphenyl)ethyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3-methoxycyclobutane-1-carboxylic acid (CID 176799136) is 1-[[1-(2-chloro-4-cyclopropyl-3,5-dimethoxyphenyl)ethyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3-methoxycyclobutane-1-carboxylic acid.

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

The canonical SMILES for 1-[[1-(2-chloro-4-cyclopropyl-3,5-dimethoxyphenyl)ethyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3-methoxycyclobutane-1-carboxylic acid is COc1cc(C(C)N(CCOCc2ccccc2)C(=O)NC2(C(=O)O)CC(OC)C2)c(Cl)c(OC)c1C1CC1.

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

The InChIKey is GIYYRZAJOXABJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN2O7/c1-18(22-14-23(37-3)24(20-10-11-20)26(38-4)25(22)30)32(12-13-39-17-19-8-6-5-7-9-19)28(35)31-29(27(33)34)15-21(16-29)36-2/h5-9,14,18,20-21H,10-13,15-17H2,1-4H3,(H,31,35)(H,33,34).

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

1-[[1-(2-chloro-4-cyclopropyl-3,5-dimethoxyphenyl)ethyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3-methoxycyclobutane-1-carboxylic acid has a molecular weight of 561.08 g/mol, XLogP of 5.16, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(2-chloro-4-cyclopropyl-3,5-dimethoxyphenyl)ethyl-(2-phenylmethoxyethyl)carbamoyl]amino]-3-methoxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 176799136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).