methyl 2-[[3-[(2R)-2-[(1R)-2-[4-[(aminooxycarbonylamino)methyl]anilino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetate

C25H29N5O9 — CID 118501201

About methyl 2-[[3-[(2R)-2-[(1R)-2-[4-[(aminooxycarbonylamino)methyl]anilino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetate

methyl 2-[[3-[(2R)-2-[(1R)-2-[4-[(aminooxycarbonylamino)methyl]anilino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetate (PubChem CID 118501201) has the molecular formula C25H29N5O9 and a molecular weight of 543.53 g/mol. Its IUPAC name is methyl 2-[[3-[(2R)-2-[(1R)-2-[4-[(aminooxycarbonylamino)methyl]anilino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[3-[(2R)-2-[(1R)-2-[4-[(aminooxycarbonylamino)methyl]anilino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetate
• PubChem CID: 118501201
• Molecular Formula: C25H29N5O9
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.20
• IUPAC Name: methyl 2-[[3-[(2R)-2-[(1R)-2-[4-[(aminooxycarbonylamino)methyl]anilino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetate
• SMILES: COC(=O)CN(C)C(=O)c1cccc(N2CCO[C@H]([C@@H](O)C(=O)Nc3ccc(CNC(=O)ON)cc3)C2=O)c1
• InChI: InChI=1S/C25H29N5O9/c1-29(14-19(31)37-2)23(34)16-4-3-5-18(12-16)30-10-11-38-21(24(30)35)20(32)22(33)28-17-8-6-15(7-9-17)13-27-25(36)39-26/h3-9,12,20-21,32H,10-11,13-14,26H2,1-2H3,(H,27,36)(H,28,33)/t20-,21-/m1/s1
• InChIKey: LEWVXSCVDOMDJX-NHCUHLMSSA-N
• XLogP: -0.24
• TPSA: 189.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(2R)-2-[(1R)-2-[4-[(aminooxycarbonylamino)methyl]anilino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetate?

The IUPAC name of methyl 2-[[3-[(2R)-2-[(1R)-2-[4-[(aminooxycarbonylamino)methyl]anilino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetate (CID 118501201) is methyl 2-[[3-[(2R)-2-[(1R)-2-[4-[(aminooxycarbonylamino)methyl]anilino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetate.

What is the SMILES notation for methyl 2-[[3-[(2R)-2-[(1R)-2-[4-[(aminooxycarbonylamino)methyl]anilino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetate?

The canonical SMILES for methyl 2-[[3-[(2R)-2-[(1R)-2-[4-[(aminooxycarbonylamino)methyl]anilino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetate is COC(=O)CN(C)C(=O)c1cccc(N2CCO[C@H]([C@@H](O)C(=O)Nc3ccc(CNC(=O)ON)cc3)C2=O)c1.

What is the InChIKey of methyl 2-[[3-[(2R)-2-[(1R)-2-[4-[(aminooxycarbonylamino)methyl]anilino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetate?

The InChIKey is LEWVXSCVDOMDJX-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H29N5O9/c1-29(14-19(31)37-2)23(34)16-4-3-5-18(12-16)30-10-11-38-21(24(30)35)20(32)22(33)28-17-8-6-15(7-9-17)13-27-25(36)39-26/h3-9,12,20-21,32H,10-11,13-14,26H2,1-2H3,(H,27,36)(H,28,33)/t20-,21-/m1/s1.

What are the key properties of methyl 2-[[3-[(2R)-2-[(1R)-2-[4-[(aminooxycarbonylamino)methyl]anilino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetate?

methyl 2-[[3-[(2R)-2-[(1R)-2-[4-[(aminooxycarbonylamino)methyl]anilino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetate has a molecular weight of 543.53 g/mol, XLogP of -0.24, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[(2R)-2-[(1R)-2-[4-[(aminooxycarbonylamino)methyl]anilino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]-methylamino]acetate is sourced from PubChem (CID 118501201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).