(2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

About (2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

(2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 54625942) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is (2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

Compound Name	(2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
PubChem CID	54625942
Molecular Formula	C28H37N3O3
Molecular Weight	463.62 g/mol
Exact Mass	463.28
IUPAC Name	(2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILES	CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccccc1)O2
InChI	InChI=1S/C28H37N3O3/c1-20(2)10-9-13-24-14-25-27(29-15-24)34-26(18-30(5)17-23-11-7-6-8-12-23)21(3)16-31(28(25)33)22(4)19-32/h6-8,11-12,14-15,20-22,26,32H,10,16-19H2,1-5H3/t21-,22-,26+/m0/s1
InChIKey	QURWGNLPZZEIES-AOJNWGRGSA-N
XLogP	3.83
TPSA	65.90 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The IUPAC name of (2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 54625942) is (2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

What is the SMILES notation for (2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The canonical SMILES for (2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccccc1)O2.

What is the InChIKey of (2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

The InChIKey is QURWGNLPZZEIES-AOJNWGRGSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-20(2)10-9-13-24-14-25-27(29-15-24)34-26(18-30(5)17-23-11-7-6-8-12-23)21(3)16-31(28(25)33)22(4)19-32/h6-8,11-12,14-15,20-22,26,32H,10,16-19H2,1-5H3/t21-,22-,26+/m0/s1.

What are the key properties of (2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?

(2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 463.62 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylpent-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 54625942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).