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

C31H42N2O8 — CID 176799213

IUPAC1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid
SMILESCCOc1cc([C@@H](C)N(CCOCc2ccccc2)C(=O)NC2(C(=O)O)CC(OCC)C2)cc(OCC)c1C(C)=O
InChIInChI=1S/C31H42N2O8/c1-6-39-25-18-31(19-25,29(35)36)32-30(37)33(14-15-38-20-23-12-10-9-11-13-23)21(4)24-16-26(40-7-2)28(22(5)34)27(17-24)41-8-3/h9-13,16-17,21,25H,6-8,14-15,18-20H2,1-5H3,(H,32,37)(H,35,36)/t21-,25?,31?/m1/s1
InChIKeyFXBHFIDFDYCDFY-AGRBXUFGSA-N
MW570.68 g/mol
LogP5.00
Rot. Bonds16

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

1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid (PubChem CID 176799213) has the molecular formula C31H42N2O8 and a molecular weight of 570.68 g/mol. Its IUPAC name is 1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid
PubChem CID176799213
Molecular FormulaC31H42N2O8
Molecular Weight570.68 g/mol
Exact Mass570.29
IUPAC Name1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid
SMILESCCOc1cc([C@@H](C)N(CCOCc2ccccc2)C(=O)NC2(C(=O)O)CC(OCC)C2)cc(OCC)c1C(C)=O
InChIInChI=1S/C31H42N2O8/c1-6-39-25-18-31(19-25,29(35)36)32-30(37)33(14-15-38-20-23-12-10-9-11-13-23)21(4)24-16-26(40-7-2)28(22(5)34)27(17-24)41-8-3/h9-13,16-17,21,25H,6-8,14-15,18-20H2,1-5H3,(H,32,37)(H,35,36)/t21-,25?,31?/m1/s1
InChIKeyFXBHFIDFDYCDFY-AGRBXUFGSA-N
XLogP5.00
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid (CID 176799213) is 1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid is CCOc1cc([C@@H](C)N(CCOCc2ccccc2)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-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid?
The InChIKey is FXBHFIDFDYCDFY-AGRBXUFGSA-N. The full InChI is InChI=1S/C31H42N2O8/c1-6-39-25-18-31(19-25,29(35)36)32-30(37)33(14-15-38-20-23-12-10-9-11-13-23)21(4)24-16-26(40-7-2)28(22(5)34)27(17-24)41-8-3/h9-13,16-17,21,25H,6-8,14-15,18-20H2,1-5H3,(H,32,37)(H,35,36)/t21-,25?,31?/m1/s1.
What are the key properties of 1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid?
1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid has a molecular weight of 570.68 g/mol, XLogP of 5.00, 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-phenylmethoxyethyl)carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 176799213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).