1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid

C32H44N2O8 — CID 155595697

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

1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid (PubChem CID 155595697) has the molecular formula C32H44N2O8 and a molecular weight of 584.71 g/mol. Its IUPAC name is 1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid
• PubChem CID: 155595697
• Molecular Formula: C32H44N2O8
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.31
• IUPAC Name: 1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid
• SMILES: CCOc1cc([C@@H](C)N(CCO[C@@H](C)c2ccccc2)C(=O)NC2(C(=O)O)CC(OCC)C2)cc(OCC)c1C(C)=O
• InChI: InChI=1S/C32H44N2O8/c1-7-39-26-19-32(20-26,30(36)37)33-31(38)34(15-16-42-23(6)24-13-11-10-12-14-24)21(4)25-17-27(40-8-2)29(22(5)35)28(18-25)41-9-3/h10-14,17-18,21,23,26H,7-9,15-16,19-20H2,1-6H3,(H,33,38)(H,36,37)/t21-,23+,26?,32?/m1/s1
• InChIKey: CISOUAZBYIDGFY-HPDHAMFZSA-N
• XLogP: 5.56
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid (CID 155595697) is 1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid.

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

The canonical SMILES for 1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid is CCOc1cc([C@@H](C)N(CCO[C@@H](C)c2ccccc2)C(=O)NC2(C(=O)O)CC(OCC)C2)cc(OCC)c1C(C)=O.

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

The InChIKey is CISOUAZBYIDGFY-HPDHAMFZSA-N. The full InChI is InChI=1S/C32H44N2O8/c1-7-39-26-19-32(20-26,30(36)37)33-31(38)34(15-16-42-23(6)24-13-11-10-12-14-24)21(4)25-17-27(40-8-2)29(22(5)35)28(18-25)41-9-3/h10-14,17-18,21,23,26H,7-9,15-16,19-20H2,1-6H3,(H,33,38)(H,36,37)/t21-,23+,26?,32?/m1/s1.

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

1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid has a molecular weight of 584.71 g/mol, XLogP of 5.56, 16 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-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 155595697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).