(2S,3R)-3-cyclopropyl-3-[2-[2-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C35H42N2O4 — CID 130294262

About (2S,3R)-3-cyclopropyl-3-[2-[2-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[2-[2-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130294262) has the molecular formula C35H42N2O4 and a molecular weight of 554.73 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[2-[2-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-cyclopropyl-3-[2-[2-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 130294262
• Molecular Formula: C35H42N2O4
• Molecular Weight: 554.73 g/mol
• Exact Mass: 554.31
• IUPAC Name: (2S,3R)-3-cyclopropyl-3-[2-[2-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)c(CN3[C@H](C)CC[C@@H]3C)c2)ccn1
• InChI: InChI=1S/C35H42N2O4/c1-21-5-6-22(2)37(21)20-29-17-26(27-15-16-36-33(19-27)40-4)11-13-30(29)31-14-12-24-7-10-28(18-32(24)41-31)34(25-8-9-25)23(3)35(38)39/h7,10-11,13,15-19,21-23,25,31,34H,5-6,8-9,12,14,20H2,1-4H3,(H,38,39)/t21-,22+,23-,31?,34-/m0/s1
• InChIKey: XIKFGPRAINXKCJ-MXGGWIICSA-N
• XLogP: 7.41
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.73
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[2-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[2-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130294262) is (2S,3R)-3-cyclopropyl-3-[2-[2-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[2-[2-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[2-[2-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)c(CN3[C@H](C)CC[C@@H]3C)c2)ccn1.

What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[2-[2-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The InChIKey is XIKFGPRAINXKCJ-MXGGWIICSA-N. The full InChI is InChI=1S/C35H42N2O4/c1-21-5-6-22(2)37(21)20-29-17-26(27-15-16-36-33(19-27)40-4)11-13-30(29)31-14-12-24-7-10-28(18-32(24)41-31)34(25-8-9-25)23(3)35(38)39/h7,10-11,13,15-19,21-23,25,31,34H,5-6,8-9,12,14,20H2,1-4H3,(H,38,39)/t21-,22+,23-,31?,34-/m0/s1.

What are the key properties of (2S,3R)-3-cyclopropyl-3-[2-[2-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

(2S,3R)-3-cyclopropyl-3-[2-[2-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 554.73 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-cyclopropyl-3-[2-[2-[[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130294262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).