2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetic acid

C32H37F2N3O6 — CID 69191912

About 2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetic acid

2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetic acid (PubChem CID 69191912) has the molecular formula C32H37F2N3O6 and a molecular weight of 597.66 g/mol. Its IUPAC name is 2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetic acid
• PubChem CID: 69191912
• Molecular Formula: C32H37F2N3O6
• Molecular Weight: 597.66 g/mol
• Exact Mass: 597.27
• IUPAC Name: 2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetic acid
• SMILES: COc1ccc2nccc(CC[C@@H]3CC[C@@H](N(C/C=C/c4cc(F)ccc4F)C(=O)OC(C)(C)C)[C@@H](CC(=O)O)O3)c2n1
• InChI: InChI=1S/C32H37F2N3O6/c1-32(2,3)43-31(40)37(17-5-6-21-18-22(33)8-11-24(21)34)26-13-10-23(42-27(26)19-29(38)39)9-7-20-15-16-35-25-12-14-28(41-4)36-30(20)25/h5-6,8,11-12,14-16,18,23,26-27H,7,9-10,13,17,19H2,1-4H3,(H,38,39)/b6-5+/t23-,26-,27-/m1/s1
• InChIKey: VZCYBSQYPKIRKN-CDEZIDNCSA-N
• XLogP: 6.19
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.66
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetic acid?

The IUPAC name of 2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetic acid (CID 69191912) is 2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetic acid is COc1ccc2nccc(CC[C@@H]3CC[C@@H](N(C/C=C/c4cc(F)ccc4F)C(=O)OC(C)(C)C)[C@@H](CC(=O)O)O3)c2n1.

What is the InChIKey of 2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetic acid?

The InChIKey is VZCYBSQYPKIRKN-CDEZIDNCSA-N. The full InChI is InChI=1S/C32H37F2N3O6/c1-32(2,3)43-31(40)37(17-5-6-21-18-22(33)8-11-24(21)34)26-13-10-23(42-27(26)19-29(38)39)9-7-20-15-16-35-25-12-14-28(41-4)36-30(20)25/h5-6,8,11-12,14-16,18,23,26-27H,7,9-10,13,17,19H2,1-4H3,(H,38,39)/b6-5+/t23-,26-,27-/m1/s1.

What are the key properties of 2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetic acid?

2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetic acid has a molecular weight of 597.66 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetic acid is sourced from PubChem (CID 69191912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).