N-[(2R,3R)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide

C26H36N4O7S — CID 44504879

About N-[(2R,3R)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide

N-[(2R,3R)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide (PubChem CID 44504879) has the molecular formula C26H36N4O7S and a molecular weight of 548.66 g/mol. Its IUPAC name is N-[(2R,3R)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(2R,3R)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide
• PubChem CID: 44504879
• Molecular Formula: C26H36N4O7S
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.23
• IUPAC Name: N-[(2R,3R)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide
• SMILES: Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CC3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C
• InChI: InChI=1S/C26H36N4O7S/c1-15-12-30(16(2)14-31)24(32)11-20-10-21(27-26(33)19-6-7-19)8-9-22(20)36-23(15)13-29(5)38(34,35)25-17(3)28-37-18(25)4/h8-10,15-16,19,23,31H,6-7,11-14H2,1-5H3,(H,27,33)/t15-,16-,23+/m1/s1
• InChIKey: UNURRGXXQAIRHD-LNPFQXMTSA-N
• XLogP: 2.11
• TPSA: 142.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(2R,3R)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide (CID 44504879) is N-[(2R,3R)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[(2R,3R)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide is Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)C3CC3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C.

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

The InChIKey is UNURRGXXQAIRHD-LNPFQXMTSA-N. The full InChI is InChI=1S/C26H36N4O7S/c1-15-12-30(16(2)14-31)24(32)11-20-10-21(27-26(33)19-6-7-19)8-9-22(20)36-23(15)13-29(5)38(34,35)25-17(3)28-37-18(25)4/h8-10,15-16,19,23,31H,6-7,11-14H2,1-5H3,(H,27,33)/t15-,16-,23+/m1/s1.

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

N-[(2R,3R)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide has a molecular weight of 548.66 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide is sourced from PubChem (CID 44504879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).