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

C21H31N3O5S — CID 54623627

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

N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide (PubChem CID 54623627) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide
• PubChem CID: 54623627
• Molecular Formula: C21H31N3O5S
• Molecular Weight: 437.56 g/mol
• Exact Mass: 437.20
• IUPAC Name: N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide
• SMILES: CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)O2
• InChI: InChI=1S/C21H31N3O5S/c1-6-7-8-9-17-10-18-20(22-11-17)29-19(13-23(4)30(5,27)28)15(2)12-24(21(18)26)16(3)14-25/h10-11,15-16,19,25H,6-7,12-14H2,1-5H3/t15-,16+,19+/m1/s1
• InChIKey: DSFBBVITDFPPGE-GJYPPUQNSA-N
• XLogP: 1.34
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.56
LogP ≤ 5	1.34
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,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide (CID 54623627) is N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide.

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

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

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

The InChIKey is DSFBBVITDFPPGE-GJYPPUQNSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-6-7-8-9-17-10-18-20(22-11-17)29-19(13-23(4)30(5,27)28)15(2)12-24(21(18)26)16(3)14-25/h10-11,15-16,19,25H,6-7,12-14H2,1-5H3/t15-,16+,19+/m1/s1.

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

N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide has a molecular weight of 437.56 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pent-1-ynyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 54623627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).