1-[[[(1R)-1-(4-cyclopropyl-3-ethenoxy-5-ethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclobutane-1-carboxylic acid

C31H40N2O6 — CID 167096015

IUPAC1-[[[(1R)-1-(4-cyclopropyl-3-ethenoxy-5-ethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclobutane-1-carboxylic acid
SMILESC=COc1cc([C@@H](C)N(CCO[C@@H](C)c2ccccc2)C(=O)NC2(C(=O)O)CCC2)cc(OCC)c1C1CC1
InChIInChI=1S/C31H40N2O6/c1-5-37-26-19-25(20-27(38-6-2)28(26)24-13-14-24)21(3)33(30(36)32-31(29(34)35)15-10-16-31)17-18-39-22(4)23-11-8-7-9-12-23/h5,7-9,11-12,19-22,24H,1,6,10,13-18H2,2-4H3,(H,32,36)(H,34,35)/t21-,22+/m1/s1
InChIKeyDCRNKJBEYIDLRD-YADHBBJMSA-N
MW536.67 g/mol
LogP6.34
Rot. Bonds14

About 1-[[[(1R)-1-(4-cyclopropyl-3-ethenoxy-5-ethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclobutane-1-carboxylic acid

1-[[[(1R)-1-(4-cyclopropyl-3-ethenoxy-5-ethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 167096015) has the molecular formula C31H40N2O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is 1-[[[(1R)-1-(4-cyclopropyl-3-ethenoxy-5-ethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[(1R)-1-(4-cyclopropyl-3-ethenoxy-5-ethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclobutane-1-carboxylic acid
PubChem CID167096015
Molecular FormulaC31H40N2O6
Molecular Weight536.67 g/mol
Exact Mass536.29
IUPAC Name1-[[[(1R)-1-(4-cyclopropyl-3-ethenoxy-5-ethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclobutane-1-carboxylic acid
SMILESC=COc1cc([C@@H](C)N(CCO[C@@H](C)c2ccccc2)C(=O)NC2(C(=O)O)CCC2)cc(OCC)c1C1CC1
InChIInChI=1S/C31H40N2O6/c1-5-37-26-19-25(20-27(38-6-2)28(26)24-13-14-24)21(3)33(30(36)32-31(29(34)35)15-10-16-31)17-18-39-22(4)23-11-8-7-9-12-23/h5,7-9,11-12,19-22,24H,1,6,10,13-18H2,2-4H3,(H,32,36)(H,34,35)/t21-,22+/m1/s1
InChIKeyDCRNKJBEYIDLRD-YADHBBJMSA-N
XLogP6.34
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[[(1R)-1-(4-cyclopropyl-3-ethenoxy-5-ethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[[(1R)-1-(4-cyclopropyl-3-ethenoxy-5-ethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclobutane-1-carboxylic acid (CID 167096015) is 1-[[[(1R)-1-(4-cyclopropyl-3-ethenoxy-5-ethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[[(1R)-1-(4-cyclopropyl-3-ethenoxy-5-ethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[[(1R)-1-(4-cyclopropyl-3-ethenoxy-5-ethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclobutane-1-carboxylic acid is C=COc1cc([C@@H](C)N(CCO[C@@H](C)c2ccccc2)C(=O)NC2(C(=O)O)CCC2)cc(OCC)c1C1CC1.
What is the InChIKey of 1-[[[(1R)-1-(4-cyclopropyl-3-ethenoxy-5-ethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is DCRNKJBEYIDLRD-YADHBBJMSA-N. The full InChI is InChI=1S/C31H40N2O6/c1-5-37-26-19-25(20-27(38-6-2)28(26)24-13-14-24)21(3)33(30(36)32-31(29(34)35)15-10-16-31)17-18-39-22(4)23-11-8-7-9-12-23/h5,7-9,11-12,19-22,24H,1,6,10,13-18H2,2-4H3,(H,32,36)(H,34,35)/t21-,22+/m1/s1.
What are the key properties of 1-[[[(1R)-1-(4-cyclopropyl-3-ethenoxy-5-ethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclobutane-1-carboxylic acid?
1-[[[(1R)-1-(4-cyclopropyl-3-ethenoxy-5-ethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 536.67 g/mol, XLogP of 6.34, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(1R)-1-(4-cyclopropyl-3-ethenoxy-5-ethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 167096015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).