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

C30H45N5O5 — CID 44500750

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

1-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea (PubChem CID 44500750) has the molecular formula C30H45N5O5 and a molecular weight of 555.72 g/mol. Its IUPAC name is 1-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea.

Molecular Properties

• Compound Name: 1-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
• PubChem CID: 44500750
• Molecular Formula: C30H45N5O5
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.34
• IUPAC Name: 1-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
• SMILES: Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC1CCCCC1)O2
• InChI: InChI=1S/C30H45N5O5/c1-19-15-35(20(2)18-36)28(37)14-24-13-25(31-30(38)32-29-21(3)33-40-22(29)4)11-12-26(24)39-27(19)17-34(5)16-23-9-7-6-8-10-23/h11-13,19-20,23,27,36H,6-10,14-18H2,1-5H3,(H2,31,32,38)/t19-,20-,27-/m1/s1
• InChIKey: GTOZSRZBIOYOKV-SEXOINJZSA-N
• XLogP: 4.60
• TPSA: 120.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea (CID 44500750) is 1-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea.

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

The canonical SMILES for 1-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea is Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC1CCCCC1)O2.

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

The InChIKey is GTOZSRZBIOYOKV-SEXOINJZSA-N. The full InChI is InChI=1S/C30H45N5O5/c1-19-15-35(20(2)18-36)28(37)14-24-13-25(31-30(38)32-29-21(3)33-40-22(29)4)11-12-26(24)39-27(19)17-34(5)16-23-9-7-6-8-10-23/h11-13,19-20,23,27,36H,6-10,14-18H2,1-5H3,(H2,31,32,38)/t19-,20-,27-/m1/s1.

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

1-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea has a molecular weight of 555.72 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea is sourced from PubChem (CID 44500750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).