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

C41H46N4O4 — CID 44501307

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

N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide (PubChem CID 44501307) has the molecular formula C41H46N4O4 and a molecular weight of 658.84 g/mol. Its IUPAC name is N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]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,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide
• PubChem CID: 44501307
• Molecular Formula: C41H46N4O4
• Molecular Weight: 658.84 g/mol
• Exact Mass: 658.35
• IUPAC Name: N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide
• SMILES: C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC1=O
• InChI: InChI=1S/C41H46N4O4/c1-28-23-45(29(2)27-46)41(48)22-33-20-35(42-40(47)21-34-25-44(4)37-13-9-8-12-36(34)37)18-19-38(33)49-39(28)26-43(3)24-30-14-16-32(17-15-30)31-10-6-5-7-11-31/h5-20,25,28-29,39,46H,21-24,26-27H2,1-4H3,(H,42,47)/t28-,29+,39-/m0/s1
• InChIKey: VFODUGZKJXJXBF-WPTHFGHYSA-N
• XLogP: 6.31
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.84
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]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,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide (CID 44501307) is N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]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,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]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,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC1=O.

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

The InChIKey is VFODUGZKJXJXBF-WPTHFGHYSA-N. The full InChI is InChI=1S/C41H46N4O4/c1-28-23-45(29(2)27-46)41(48)22-33-20-35(42-40(47)21-34-25-44(4)37-13-9-8-12-36(34)37)18-19-38(33)49-39(28)26-43(3)24-30-14-16-32(17-15-30)31-10-6-5-7-11-31/h5-20,25,28-29,39,46H,21-24,26-27H2,1-4H3,(H,42,47)/t28-,29+,39-/m0/s1.

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

N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide has a molecular weight of 658.84 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-methylindol-3-yl)acetamide is sourced from PubChem (CID 44501307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).