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

C30H44N6O6 — CID 44620369

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

1-[[(2S,3S)-9-(cyclohexylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea (PubChem CID 44620369) has the molecular formula C30H44N6O6 and a molecular weight of 584.72 g/mol. Its IUPAC name is 1-[[(2S,3S)-9-(cyclohexylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(2S,3S)-9-(cyclohexylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea
• PubChem CID: 44620369
• Molecular Formula: C30H44N6O6
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.33
• IUPAC Name: 1-[[(2S,3S)-9-(cyclohexylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea
• SMILES: Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C
• InChI: InChI=1S/C30H44N6O6/c1-18-15-36(19(2)17-37)27(38)14-22-13-24(32-29(39)31-23-9-7-6-8-10-23)11-12-25(22)41-26(18)16-35(5)30(40)33-28-20(3)34-42-21(28)4/h11-13,18-19,23,26,37H,6-10,14-17H2,1-5H3,(H,33,40)(H2,31,32,39)/t18-,19+,26+/m0/s1
• InChIKey: ULIQFXOJMAIGKM-GNBJCERTSA-N
• XLogP: 4.06
• TPSA: 149.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[(2S,3S)-9-(cyclohexylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea (CID 44620369) is 1-[[(2S,3S)-9-(cyclohexylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea.

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

The canonical SMILES for 1-[[(2S,3S)-9-(cyclohexylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea is Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C.

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

The InChIKey is ULIQFXOJMAIGKM-GNBJCERTSA-N. The full InChI is InChI=1S/C30H44N6O6/c1-18-15-36(19(2)17-37)27(38)14-22-13-24(32-29(39)31-23-9-7-6-8-10-23)11-12-25(22)41-26(18)16-35(5)30(40)33-28-20(3)34-42-21(28)4/h11-13,18-19,23,26,37H,6-10,14-17H2,1-5H3,(H,33,40)(H2,31,32,39)/t18-,19+,26+/m0/s1.

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

1-[[(2S,3S)-9-(cyclohexylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea has a molecular weight of 584.72 g/mol, XLogP of 4.06, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,3S)-9-(cyclohexylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea is sourced from PubChem (CID 44620369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).