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

C30H39ClN2O7 — CID 167096071

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

1-[[[(1R)-1-(2-chloro-4-cyclopropyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid (PubChem CID 167096071) has the molecular formula C30H39ClN2O7 and a molecular weight of 575.10 g/mol. Its IUPAC name is 1-[[[(1R)-1-(2-chloro-4-cyclopropyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[[(1R)-1-(2-chloro-4-cyclopropyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid
• PubChem CID: 167096071
• Molecular Formula: C30H39ClN2O7
• Molecular Weight: 575.10 g/mol
• Exact Mass: 574.24
• IUPAC Name: 1-[[[(1R)-1-(2-chloro-4-cyclopropyl-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(C3CC3)c(OC)c2Cl)(C(=O)O)C1
• InChI: InChI=1S/C30H39ClN2O7/c1-5-40-22-16-30(17-22,28(34)35)32-29(36)33(13-14-39-18-20-9-7-6-8-10-20)19(2)23-15-24(37-3)25(21-11-12-21)27(38-4)26(23)31/h6-10,15,19,21-22H,5,11-14,16-18H2,1-4H3,(H,32,36)(H,34,35)/t19-,22?,30?/m1/s1
• InChIKey: PQOLZZIWKBZSJV-FPMXYRNVSA-N
• XLogP: 5.55
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.10
LogP ≤ 5	5.55
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-[[[(1R)-1-(2-chloro-4-cyclopropyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid?

The IUPAC name of 1-[[[(1R)-1-(2-chloro-4-cyclopropyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid (CID 167096071) is 1-[[[(1R)-1-(2-chloro-4-cyclopropyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid.

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

The canonical SMILES for 1-[[[(1R)-1-(2-chloro-4-cyclopropyl-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(C3CC3)c(OC)c2Cl)(C(=O)O)C1.

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

The InChIKey is PQOLZZIWKBZSJV-FPMXYRNVSA-N. The full InChI is InChI=1S/C30H39ClN2O7/c1-5-40-22-16-30(17-22,28(34)35)32-29(36)33(13-14-39-18-20-9-7-6-8-10-20)19(2)23-15-24(37-3)25(21-11-12-21)27(38-4)26(23)31/h6-10,15,19,21-22H,5,11-14,16-18H2,1-4H3,(H,32,36)(H,34,35)/t19-,22?,30?/m1/s1.

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

1-[[[(1R)-1-(2-chloro-4-cyclopropyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid has a molecular weight of 575.10 g/mol, XLogP of 5.55, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[(1R)-1-(2-chloro-4-cyclopropyl-3,5-dimethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 167096071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).