1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-[2-[(1R)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclopropane-1-carboxylic acid

C28H36N2O6 — CID 176799266

IUPAC1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-[2-[(1R)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclopropane-1-carboxylic acid
SMILESCCOc1c(C(C)=O)ccc([C@@H](C)N(CCO[C@H](C)c2ccccc2)C(=O)NC2(C(=O)O)CC2)c1C
InChIInChI=1S/C28H36N2O6/c1-6-35-25-18(2)23(12-13-24(25)20(4)31)19(3)30(27(34)29-28(14-15-28)26(32)33)16-17-36-21(5)22-10-8-7-9-11-22/h7-13,19,21H,6,14-17H2,1-5H3,(H,29,34)(H,32,33)/t19-,21-/m1/s1
InChIKeyUWEQYNGEDXPVJC-TZIWHRDSSA-N
MW496.60 g/mol
LogP5.06
Rot. Bonds12

About 1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-[2-[(1R)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclopropane-1-carboxylic acid

1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-[2-[(1R)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 176799266) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is 1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-[2-[(1R)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-[2-[(1R)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclopropane-1-carboxylic acid
PubChem CID176799266
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-[2-[(1R)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclopropane-1-carboxylic acid
SMILESCCOc1c(C(C)=O)ccc([C@@H](C)N(CCO[C@H](C)c2ccccc2)C(=O)NC2(C(=O)O)CC2)c1C
InChIInChI=1S/C28H36N2O6/c1-6-35-25-18(2)23(12-13-24(25)20(4)31)19(3)30(27(34)29-28(14-15-28)26(32)33)16-17-36-21(5)22-10-8-7-9-11-22/h7-13,19,21H,6,14-17H2,1-5H3,(H,29,34)(H,32,33)/t19-,21-/m1/s1
InChIKeyUWEQYNGEDXPVJC-TZIWHRDSSA-N
XLogP5.06
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-[2-[(1R)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-[2-[(1R)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclopropane-1-carboxylic acid (CID 176799266) is 1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-[2-[(1R)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-[2-[(1R)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-[2-[(1R)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclopropane-1-carboxylic acid is CCOc1c(C(C)=O)ccc([C@@H](C)N(CCO[C@H](C)c2ccccc2)C(=O)NC2(C(=O)O)CC2)c1C.
What is the InChIKey of 1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-[2-[(1R)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is UWEQYNGEDXPVJC-TZIWHRDSSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-6-35-25-18(2)23(12-13-24(25)20(4)31)19(3)30(27(34)29-28(14-15-28)26(32)33)16-17-36-21(5)22-10-8-7-9-11-22/h7-13,19,21H,6,14-17H2,1-5H3,(H,29,34)(H,32,33)/t19-,21-/m1/s1.
What are the key properties of 1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-[2-[(1R)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclopropane-1-carboxylic acid?
1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-[2-[(1R)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 496.60 g/mol, XLogP of 5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-[2-[(1R)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 176799266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).