N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide

C29H40N4O4 — CID 144580352

About N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide

N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide (PubChem CID 144580352) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide
• PubChem CID: 144580352
• Molecular Formula: C29H40N4O4
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.30
• IUPAC Name: N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCNCC3)c2O[C@H]1CN(C)Cc1ccccc1
• InChI: InChI=1S/C29H40N4O4/c1-20-16-33(21(2)19-34)29(36)24-10-7-11-25(31-28(35)23-12-14-30-15-13-23)27(24)37-26(20)18-32(3)17-22-8-5-4-6-9-22/h4-11,20-21,23,26,30,34H,12-19H2,1-3H3,(H,31,35)/t20-,21+,26+/m1/s1
• InChIKey: IJEMGFUPWBYPPG-SWYRRKHMSA-N
• XLogP: 2.98
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide?

The IUPAC name of N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide (CID 144580352) is N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCNCC3)c2O[C@H]1CN(C)Cc1ccccc1.

What is the InChIKey of N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide?

The InChIKey is IJEMGFUPWBYPPG-SWYRRKHMSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-20-16-33(21(2)19-34)29(36)24-10-7-11-25(31-28(35)23-12-14-30-15-13-23)27(24)37-26(20)18-32(3)17-22-8-5-4-6-9-22/h4-11,20-21,23,26,30,34H,12-19H2,1-3H3,(H,31,35)/t20-,21+,26+/m1/s1.

What are the key properties of N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide?

N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide has a molecular weight of 508.66 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide is sourced from PubChem (CID 144580352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).