2-(1-benzofuran-5-yl)-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide

C33H38N4O5 — CID 121277060

About 2-(1-benzofuran-5-yl)-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide

2-(1-benzofuran-5-yl)-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide (PubChem CID 121277060) has the molecular formula C33H38N4O5 and a molecular weight of 570.69 g/mol. Its IUPAC name is 2-(1-benzofuran-5-yl)-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1-benzofuran-5-yl)-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide
• PubChem CID: 121277060
• Molecular Formula: C33H38N4O5
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.28
• IUPAC Name: 2-(1-benzofuran-5-yl)-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccc4occc4c3)ccc2O[C@H]1CN(C)Cc1ccncc1
• InChI: InChI=1S/C33H38N4O5/c1-22-18-37(23(2)21-38)33(40)17-27-16-28(35-32(39)15-25-4-6-29-26(14-25)10-13-41-29)5-7-30(27)42-31(22)20-36(3)19-24-8-11-34-12-9-24/h4-14,16,22-23,31,38H,15,17-21H2,1-3H3,(H,35,39)/t22-,23+,31+/m1/s1
• InChIKey: AHHVNTIONUSPRQ-UDKTZTBJSA-N
• XLogP: 4.29
• TPSA: 108.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-5-yl)-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide?

The IUPAC name of 2-(1-benzofuran-5-yl)-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide (CID 121277060) is 2-(1-benzofuran-5-yl)-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide.

What is the SMILES notation for 2-(1-benzofuran-5-yl)-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide?

The canonical SMILES for 2-(1-benzofuran-5-yl)-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide is C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccc4occc4c3)ccc2O[C@H]1CN(C)Cc1ccncc1.

What is the InChIKey of 2-(1-benzofuran-5-yl)-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide?

The InChIKey is AHHVNTIONUSPRQ-UDKTZTBJSA-N. The full InChI is InChI=1S/C33H38N4O5/c1-22-18-37(23(2)21-38)33(40)17-27-16-28(35-32(39)15-25-4-6-29-26(14-25)10-13-41-29)5-7-30(27)42-31(22)20-36(3)19-24-8-11-34-12-9-24/h4-14,16,22-23,31,38H,15,17-21H2,1-3H3,(H,35,39)/t22-,23+,31+/m1/s1.

What are the key properties of 2-(1-benzofuran-5-yl)-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide?

2-(1-benzofuran-5-yl)-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide has a molecular weight of 570.69 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-5-yl)-N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide is sourced from PubChem (CID 121277060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).