N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide

C29H44N4O4 — CID 54626828

About N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide

N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide (PubChem CID 54626828) has the molecular formula C29H44N4O4 and a molecular weight of 512.70 g/mol. Its IUPAC name is N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide.

Molecular Properties

• Compound Name: N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide
• PubChem CID: 54626828
• Molecular Formula: C29H44N4O4
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.34
• IUPAC Name: N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide
• SMILES: CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CCN1CCCCC1)O2
• InChI: InChI=1S/C29H44N4O4/c1-21(2)10-9-11-24-16-25-28(30-17-24)37-26(22(3)18-33(29(25)36)23(4)20-34)19-31(5)27(35)12-15-32-13-7-6-8-14-32/h16-17,21-23,26,34H,6-8,10,12-15,18-20H2,1-5H3/t22-,23+,26-/m0/s1
• InChIKey: DKKMTXOMLCMYAB-ZEVJAHDQSA-N
• XLogP: 3.03
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide?

The IUPAC name of N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide (CID 54626828) is N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide.

What is the SMILES notation for N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide?

The canonical SMILES for N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide is CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CCN1CCCCC1)O2.

What is the InChIKey of N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide?

The InChIKey is DKKMTXOMLCMYAB-ZEVJAHDQSA-N. The full InChI is InChI=1S/C29H44N4O4/c1-21(2)10-9-11-24-16-25-28(30-17-24)37-26(22(3)18-33(29(25)36)23(4)20-34)19-31(5)27(35)12-15-32-13-7-6-8-14-32/h16-17,21-23,26,34H,6-8,10,12-15,18-20H2,1-5H3/t22-,23+,26-/m0/s1.

What are the key properties of N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide?

N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide has a molecular weight of 512.70 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 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-8-(4-methylpent-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 54626828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).