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

C31H39N5O7 — CID 44501299

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

4-[[[(2R,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid (PubChem CID 44501299) has the molecular formula C31H39N5O7 and a molecular weight of 593.68 g/mol. Its IUPAC name is 4-[[[(2R,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[(2R,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid
• PubChem CID: 44501299
• Molecular Formula: C31H39N5O7
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.28
• IUPAC Name: 4-[[[(2R,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid
• SMILES: Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc(C(=O)O)cc1)O2
• InChI: InChI=1S/C31H39N5O7/c1-18-14-36(19(2)17-37)28(38)13-24-12-25(32-31(41)33-29-20(3)34-43-21(29)4)10-11-26(24)42-27(18)16-35(5)15-22-6-8-23(9-7-22)30(39)40/h6-12,18-19,27,37H,13-17H2,1-5H3,(H,39,40)(H2,32,33,41)/t18-,19+,27-/m0/s1
• InChIKey: POKWRPIXWPDZEN-CUMRGQLISA-N
• XLogP: 3.91
• TPSA: 157.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[[(2R,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid (CID 44501299) is 4-[[[(2R,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid.

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

The canonical SMILES for 4-[[[(2R,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid is Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc(C(=O)O)cc1)O2.

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

The InChIKey is POKWRPIXWPDZEN-CUMRGQLISA-N. The full InChI is InChI=1S/C31H39N5O7/c1-18-14-36(19(2)17-37)28(38)13-24-12-25(32-31(41)33-29-20(3)34-43-21(29)4)10-11-26(24)42-27(18)16-35(5)15-22-6-8-23(9-7-22)30(39)40/h6-12,18-19,27,37H,13-17H2,1-5H3,(H,39,40)(H2,32,33,41)/t18-,19+,27-/m0/s1.

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

4-[[[(2R,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid has a molecular weight of 593.68 g/mol, XLogP of 3.91, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(2R,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 44501299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).