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

C36H48N4O5 — CID 44502994

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

4-(dimethylamino)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide (PubChem CID 44502994) has the molecular formula C36H48N4O5 and a molecular weight of 616.80 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide
• PubChem CID: 44502994
• Molecular Formula: C36H48N4O5
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.36
• IUPAC Name: 4-(dimethylamino)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C36H48N4O5/c1-26-22-40(27(2)25-41)36(43)21-29-20-30(37-35(42)12-9-19-38(3)4)15-18-33(29)45-34(26)24-39(5)23-28-13-16-32(17-14-28)44-31-10-7-6-8-11-31/h6-8,10-11,13-18,20,26-27,34,41H,9,12,19,21-25H2,1-5H3,(H,37,42)/t26-,27+,34-/m1/s1
• InChIKey: PSLIAFXEJSBFAE-HKQNKLGGSA-N
• XLogP: 5.04
• TPSA: 94.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.80
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(dimethylamino)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide (CID 44502994) is 4-(dimethylamino)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide.

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

The canonical SMILES for 4-(dimethylamino)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide is C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1.

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

The InChIKey is PSLIAFXEJSBFAE-HKQNKLGGSA-N. The full InChI is InChI=1S/C36H48N4O5/c1-26-22-40(27(2)25-41)36(43)21-29-20-30(37-35(42)12-9-19-38(3)4)15-18-33(29)45-34(26)24-39(5)23-28-13-16-32(17-14-28)44-31-10-7-6-8-11-31/h6-8,10-11,13-18,20,26-27,34,41H,9,12,19,21-25H2,1-5H3,(H,37,42)/t26-,27+,34-/m1/s1.

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

4-(dimethylamino)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide has a molecular weight of 616.80 g/mol, XLogP of 5.04, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide is sourced from PubChem (CID 44502994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).