1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-3-[3-ethoxy-1-[2-[(2-methylpropan-2-yl)oxy]acetyl]cyclobutyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea

C37H53ClN2O8 — CID 163445847

About 1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-3-[3-ethoxy-1-[2-[(2-methylpropan-2-yl)oxy]acetyl]cyclobutyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea

1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-3-[3-ethoxy-1-[2-[(2-methylpropan-2-yl)oxy]acetyl]cyclobutyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea (PubChem CID 163445847) has the molecular formula C37H53ClN2O8 and a molecular weight of 689.29 g/mol. Its IUPAC name is 1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-3-[3-ethoxy-1-[2-[(2-methylpropan-2-yl)oxy]acetyl]cyclobutyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-3-[3-ethoxy-1-[2-[(2-methylpropan-2-yl)oxy]acetyl]cyclobutyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea
• PubChem CID: 163445847
• Molecular Formula: C37H53ClN2O8
• Molecular Weight: 689.29 g/mol
• Exact Mass: 688.35
• IUPAC Name: 1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-3-[3-ethoxy-1-[2-[(2-methylpropan-2-yl)oxy]acetyl]cyclobutyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea
• SMILES: CCOc1cc([C@@H](C)N(CCO[C@@H](C)c2ccccc2)C(=O)NC2(C(=O)COC(C)(C)C)CC(OCC)C2)c(Cl)c(OCC)c1C(C)=O
• InChI: InChI=1S/C37H53ClN2O8/c1-10-44-28-21-37(22-28,31(42)23-48-36(7,8)9)39-35(43)40(18-19-47-26(6)27-16-14-13-15-17-27)24(4)29-20-30(45-11-2)32(25(5)41)34(33(29)38)46-12-3/h13-17,20,24,26,28H,10-12,18-19,21-23H2,1-9H3,(H,39,43)/t24-,26+,28?,37?/m1/s1
• InChIKey: BCLBCITXVCCAHL-COVZHUNISA-N
• XLogP: 7.51
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.29
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-3-[3-ethoxy-1-[2-[(2-methylpropan-2-yl)oxy]acetyl]cyclobutyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea?

The IUPAC name of 1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-3-[3-ethoxy-1-[2-[(2-methylpropan-2-yl)oxy]acetyl]cyclobutyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea (CID 163445847) is 1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-3-[3-ethoxy-1-[2-[(2-methylpropan-2-yl)oxy]acetyl]cyclobutyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea.

What is the SMILES notation for 1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-3-[3-ethoxy-1-[2-[(2-methylpropan-2-yl)oxy]acetyl]cyclobutyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea?

The canonical SMILES for 1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-3-[3-ethoxy-1-[2-[(2-methylpropan-2-yl)oxy]acetyl]cyclobutyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea is CCOc1cc([C@@H](C)N(CCO[C@@H](C)c2ccccc2)C(=O)NC2(C(=O)COC(C)(C)C)CC(OCC)C2)c(Cl)c(OCC)c1C(C)=O.

What is the InChIKey of 1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-3-[3-ethoxy-1-[2-[(2-methylpropan-2-yl)oxy]acetyl]cyclobutyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea?

The InChIKey is BCLBCITXVCCAHL-COVZHUNISA-N. The full InChI is InChI=1S/C37H53ClN2O8/c1-10-44-28-21-37(22-28,31(42)23-48-36(7,8)9)39-35(43)40(18-19-47-26(6)27-16-14-13-15-17-27)24(4)29-20-30(45-11-2)32(25(5)41)34(33(29)38)46-12-3/h13-17,20,24,26,28H,10-12,18-19,21-23H2,1-9H3,(H,39,43)/t24-,26+,28?,37?/m1/s1.

What are the key properties of 1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-3-[3-ethoxy-1-[2-[(2-methylpropan-2-yl)oxy]acetyl]cyclobutyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea?

1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-3-[3-ethoxy-1-[2-[(2-methylpropan-2-yl)oxy]acetyl]cyclobutyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea has a molecular weight of 689.29 g/mol, XLogP of 7.51, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl]-3-[3-ethoxy-1-[2-[(2-methylpropan-2-yl)oxy]acetyl]cyclobutyl]-1-[2-[(1S)-1-phenylethoxy]ethyl]urea is sourced from PubChem (CID 163445847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).