3-cyclohexyl-1-[[(2R,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea

C29H43N5O7S — CID 44620512

About 3-cyclohexyl-1-[[(2R,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea

3-cyclohexyl-1-[[(2R,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea (PubChem CID 44620512) has the molecular formula C29H43N5O7S and a molecular weight of 605.76 g/mol. Its IUPAC name is 3-cyclohexyl-1-[[(2R,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-[[(2R,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
• PubChem CID: 44620512
• Molecular Formula: C29H43N5O7S
• Molecular Weight: 605.76 g/mol
• Exact Mass: 605.29
• IUPAC Name: 3-cyclohexyl-1-[[(2R,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
• SMILES: Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)NC1CCCCC1)O2
• InChI: InChI=1S/C29H43N5O7S/c1-18-15-34(19(2)17-35)27(36)14-22-13-24(32-42(38,39)28-20(3)31-41-21(28)4)11-12-25(22)40-26(18)16-33(5)29(37)30-23-9-7-6-8-10-23/h11-13,18-19,23,26,32,35H,6-10,14-17H2,1-5H3,(H,30,37)/t18-,19+,26+/m1/s1
• InChIKey: NQKIQQNHDGAHIK-MVYHEMRASA-N
• XLogP: 3.22
• TPSA: 154.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.76
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[[(2R,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea?

The IUPAC name of 3-cyclohexyl-1-[[(2R,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea (CID 44620512) is 3-cyclohexyl-1-[[(2R,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea.

What is the SMILES notation for 3-cyclohexyl-1-[[(2R,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea?

The canonical SMILES for 3-cyclohexyl-1-[[(2R,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea is Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)NC1CCCCC1)O2.

What is the InChIKey of 3-cyclohexyl-1-[[(2R,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea?

The InChIKey is NQKIQQNHDGAHIK-MVYHEMRASA-N. The full InChI is InChI=1S/C29H43N5O7S/c1-18-15-34(19(2)17-35)27(36)14-22-13-24(32-42(38,39)28-20(3)31-41-21(28)4)11-12-25(22)40-26(18)16-33(5)29(37)30-23-9-7-6-8-10-23/h11-13,18-19,23,26,32,35H,6-10,14-17H2,1-5H3,(H,30,37)/t18-,19+,26+/m1/s1.

What are the key properties of 3-cyclohexyl-1-[[(2R,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea?

3-cyclohexyl-1-[[(2R,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea has a molecular weight of 605.76 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-[[(2R,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 44620512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).