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

C36H41N5O7 — CID 54614428

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

N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide (PubChem CID 54614428) has the molecular formula C36H41N5O7 and a molecular weight of 655.75 g/mol. Its IUPAC name is N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide
• PubChem CID: 54614428
• Molecular Formula: C36H41N5O7
• Molecular Weight: 655.75 g/mol
• Exact Mass: 655.30
• IUPAC Name: N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C36H41N5O7/c1-22-17-41(23(2)20-42)35(44)15-24-13-26(37-34(43)14-25-18-39(3)29-8-6-5-7-28(25)29)9-11-30(24)48-33(22)19-40(4)36(45)38-27-10-12-31-32(16-27)47-21-46-31/h5-13,16,18,22-23,33,42H,14-15,17,19-21H2,1-4H3,(H,37,43)(H,38,45)/t22-,23+,33+/m1/s1
• InChIKey: QVHAELRZMUCAMH-QYUJLGCLSA-N
• XLogP: 4.40
• TPSA: 134.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.75
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide (CID 54614428) is N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide.

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

The canonical SMILES for N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide is C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2.

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

The InChIKey is QVHAELRZMUCAMH-QYUJLGCLSA-N. The full InChI is InChI=1S/C36H41N5O7/c1-22-17-41(23(2)20-42)35(44)15-24-13-26(37-34(43)14-25-18-39(3)29-8-6-5-7-28(25)29)9-11-30(24)48-33(22)19-40(4)36(45)38-27-10-12-31-32(16-27)47-21-46-31/h5-13,16,18,22-23,33,42H,14-15,17,19-21H2,1-4H3,(H,37,43)(H,38,45)/t22-,23+,33+/m1/s1.

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

N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide has a molecular weight of 655.75 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R)-2-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide is sourced from PubChem (CID 54614428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).