4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid

C32H44N4O7 — CID 178149169

IUPAC4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid
SMILESCOCCNC(=O)c1cc(C(=O)O)c(C)cc1O[C@H](CN1CCN(C(=O)OC(C)(C)C)[C@H](C)C1)c1ccc(C2CC2)cn1
InChIInChI=1S/C32H44N4O7/c1-20-15-27(25(16-24(20)30(38)39)29(37)33-11-14-41-6)42-28(26-10-9-23(17-34-26)22-7-8-22)19-35-12-13-36(21(2)18-35)31(40)43-32(3,4)5/h9-10,15-17,21-22,28H,7-8,11-14,18-19H2,1-6H3,(H,33,37)(H,38,39)/t21-,28-/m1/s1
InChIKeyWUNXIWUEHAXXHV-LYZGTLIUSA-N
MW596.73 g/mol
LogP4.40
Rot. Bonds11

About 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid

4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid (PubChem CID 178149169) has the molecular formula C32H44N4O7 and a molecular weight of 596.73 g/mol. Its IUPAC name is 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid
PubChem CID178149169
Molecular FormulaC32H44N4O7
Molecular Weight596.73 g/mol
Exact Mass596.32
IUPAC Name4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid
SMILESCOCCNC(=O)c1cc(C(=O)O)c(C)cc1O[C@H](CN1CCN(C(=O)OC(C)(C)C)[C@H](C)C1)c1ccc(C2CC2)cn1
InChIInChI=1S/C32H44N4O7/c1-20-15-27(25(16-24(20)30(38)39)29(37)33-11-14-41-6)42-28(26-10-9-23(17-34-26)22-7-8-22)19-35-12-13-36(21(2)18-35)31(40)43-32(3,4)5/h9-10,15-17,21-22,28H,7-8,11-14,18-19H2,1-6H3,(H,33,37)(H,38,39)/t21-,28-/m1/s1
InChIKeyWUNXIWUEHAXXHV-LYZGTLIUSA-N
XLogP4.40
TPSA130.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid?
The IUPAC name of 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid (CID 178149169) is 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid.
What is the SMILES notation for 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid?
The canonical SMILES for 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid is COCCNC(=O)c1cc(C(=O)O)c(C)cc1O[C@H](CN1CCN(C(=O)OC(C)(C)C)[C@H](C)C1)c1ccc(C2CC2)cn1.
What is the InChIKey of 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid?
The InChIKey is WUNXIWUEHAXXHV-LYZGTLIUSA-N. The full InChI is InChI=1S/C32H44N4O7/c1-20-15-27(25(16-24(20)30(38)39)29(37)33-11-14-41-6)42-28(26-10-9-23(17-34-26)22-7-8-22)19-35-12-13-36(21(2)18-35)31(40)43-32(3,4)5/h9-10,15-17,21-22,28H,7-8,11-14,18-19H2,1-6H3,(H,33,37)(H,38,39)/t21-,28-/m1/s1.
What are the key properties of 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid?
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid has a molecular weight of 596.73 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid is sourced from PubChem (CID 178149169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).