(2S)-3-cyclopropyl-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C34H42N2O4 — CID 130294016

About (2S)-3-cyclopropyl-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

(2S)-3-cyclopropyl-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130294016) has the molecular formula C34H42N2O4 and a molecular weight of 542.72 g/mol. Its IUPAC name is (2S)-3-cyclopropyl-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-cyclopropyl-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 130294016
• Molecular Formula: C34H42N2O4
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.31
• IUPAC Name: (2S)-3-cyclopropyl-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: CCN(Cc1cc(-c2ccnc(OC)c2)ccc1C1CCc2ccc(C(C3CC3)[C@H](C)C(=O)O)cc2O1)C(C)C
• InChI: InChI=1S/C34H42N2O4/c1-6-36(21(2)3)20-28-17-25(26-15-16-35-32(19-26)39-5)11-13-29(28)30-14-12-23-7-10-27(18-31(23)40-30)33(24-8-9-24)22(4)34(37)38/h7,10-11,13,15-19,21-22,24,30,33H,6,8-9,12,14,20H2,1-5H3,(H,37,38)/t22-,30?,33?/m0/s1
• InChIKey: XAVPUSDAWFOTRJ-CCFGKDHUSA-N
• XLogP: 7.27
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-3-cyclopropyl-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130294016) is (2S)-3-cyclopropyl-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

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

The canonical SMILES for (2S)-3-cyclopropyl-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is CCN(Cc1cc(-c2ccnc(OC)c2)ccc1C1CCc2ccc(C(C3CC3)[C@H](C)C(=O)O)cc2O1)C(C)C.

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

The InChIKey is XAVPUSDAWFOTRJ-CCFGKDHUSA-N. The full InChI is InChI=1S/C34H42N2O4/c1-6-36(21(2)3)20-28-17-25(26-15-16-35-32(19-26)39-5)11-13-29(28)30-14-12-23-7-10-27(18-31(23)40-30)33(24-8-9-24)22(4)34(37)38/h7,10-11,13,15-19,21-22,24,30,33H,6,8-9,12,14,20H2,1-5H3,(H,37,38)/t22-,30?,33?/m0/s1.

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

(2S)-3-cyclopropyl-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 542.72 g/mol, XLogP of 7.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-cyclopropyl-3-[2-[2-[[ethyl(propan-2-yl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130294016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).