1-[(2R,3R)-2-[[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea

C36H40N4O8S — CID 46912152

About 1-[(2R,3R)-2-[[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea

1-[(2R,3R)-2-[[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea (PubChem CID 46912152) has the molecular formula C36H40N4O8S and a molecular weight of 688.80 g/mol. Its IUPAC name is 1-[(2R,3R)-2-[[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea.

Molecular Properties

• Compound Name: 1-[(2R,3R)-2-[[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea
• PubChem CID: 46912152
• Molecular Formula: C36H40N4O8S
• Molecular Weight: 688.80 g/mol
• Exact Mass: 688.26
• IUPAC Name: 1-[(2R,3R)-2-[[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2O[C@H]1CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C36H40N4O8S/c1-23-20-40(24(2)22-41)35(42)28-12-7-14-30(38-36(43)37-29-13-6-10-25-9-4-5-11-27(25)29)34(28)48-33(23)21-39(3)49(44,45)26-15-16-31-32(19-26)47-18-8-17-46-31/h4-7,9-16,19,23-24,33,41H,8,17-18,20-22H2,1-3H3,(H2,37,38,43)/t23-,24+,33+/m1/s1
• InChIKey: JOWFOMWMBJRPSY-CBUPUIKESA-N
• XLogP: 5.19
• TPSA: 146.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.80
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-2-[[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea?

The IUPAC name of 1-[(2R,3R)-2-[[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea (CID 46912152) is 1-[(2R,3R)-2-[[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea.

What is the SMILES notation for 1-[(2R,3R)-2-[[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea?

The canonical SMILES for 1-[(2R,3R)-2-[[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2O[C@H]1CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2.

What is the InChIKey of 1-[(2R,3R)-2-[[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea?

The InChIKey is JOWFOMWMBJRPSY-CBUPUIKESA-N. The full InChI is InChI=1S/C36H40N4O8S/c1-23-20-40(24(2)22-41)35(42)28-12-7-14-30(38-36(43)37-29-13-6-10-25-9-4-5-11-27(25)29)34(28)48-33(23)21-39(3)49(44,45)26-15-16-31-32(19-26)47-18-8-17-46-31/h4-7,9-16,19,23-24,33,41H,8,17-18,20-22H2,1-3H3,(H2,37,38,43)/t23-,24+,33+/m1/s1.

What are the key properties of 1-[(2R,3R)-2-[[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea?

1-[(2R,3R)-2-[[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea has a molecular weight of 688.80 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R)-2-[[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 46912152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).