1-[(2S,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea

C19H30N4O5S — CID 71760049

About 1-[(2S,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea

1-[(2S,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea (PubChem CID 71760049) has the molecular formula C19H30N4O5S and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-[(2S,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[(2S,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea
• PubChem CID: 71760049
• Molecular Formula: C19H30N4O5S
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.19
• IUPAC Name: 1-[(2S,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)O2
• InChI: InChI=1S/C19H30N4O5S/c1-12(2)20-19(25)21-14-7-8-16-15(9-14)18(24)22(4)10-13(3)17(28-16)11-23(5)29(6,26)27/h7-9,12-13,17H,10-11H2,1-6H3,(H2,20,21,25)/t13-,17+/m0/s1
• InChIKey: QGEJQXRJAZMRHH-SUMWQHHRSA-N
• XLogP: 1.58
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea?

The IUPAC name of 1-[(2S,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea (CID 71760049) is 1-[(2S,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[(2S,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea?

The canonical SMILES for 1-[(2S,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)O2.

What is the InChIKey of 1-[(2S,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea?

The InChIKey is QGEJQXRJAZMRHH-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H30N4O5S/c1-12(2)20-19(25)21-14-7-8-16-15(9-14)18(24)22(4)10-13(3)17(28-16)11-23(5)29(6,26)27/h7-9,12-13,17H,10-11H2,1-6H3,(H2,20,21,25)/t13-,17+/m0/s1.

What are the key properties of 1-[(2S,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea?

1-[(2S,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea has a molecular weight of 426.54 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea is sourced from PubChem (CID 71760049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).