(2E)-2-[5-[1-amino-2-[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]-2-oxoethyl]thiophen-2-yl]-2-methoxyiminoacetic acid

C30H33N3O9S — CID 88715727

About (2E)-2-[5-[1-amino-2-[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]-2-oxoethyl]thiophen-2-yl]-2-methoxyiminoacetic acid

(2E)-2-[5-[1-amino-2-[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]-2-oxoethyl]thiophen-2-yl]-2-methoxyiminoacetic acid (PubChem CID 88715727) has the molecular formula C30H33N3O9S and a molecular weight of 611.67 g/mol. Its IUPAC name is (2E)-2-[5-[1-amino-2-[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]-2-oxoethyl]thiophen-2-yl]-2-methoxyiminoacetic acid.

Molecular Properties

• Compound Name: (2E)-2-[5-[1-amino-2-[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]-2-oxoethyl]thiophen-2-yl]-2-methoxyiminoacetic acid
• PubChem CID: 88715727
• Molecular Formula: C30H33N3O9S
• Molecular Weight: 611.67 g/mol
• Exact Mass: 611.19
• IUPAC Name: (2E)-2-[5-[1-amino-2-[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]-2-oxoethyl]thiophen-2-yl]-2-methoxyiminoacetic acid
• SMILES: CO/N=C(\C(=O)O)c1ccc(C(N)C(=O)OCC(NC(=O)OC(C)(C)C)C(=O)OC(c2ccccc2)c2ccccc2)s1
• InChI: InChI=1S/C30H33N3O9S/c1-30(2,3)42-29(38)32-20(27(36)41-25(18-11-7-5-8-12-18)19-13-9-6-10-14-19)17-40-28(37)23(31)21-15-16-22(43-21)24(26(34)35)33-39-4/h5-16,20,23,25H,17,31H2,1-4H3,(H,32,38)(H,34,35)/b33-24-
• InChIKey: VPPUIHSGLLJZDT-GIBOGKFOSA-N
• XLogP: 3.95
• TPSA: 175.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.67
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[5-[1-amino-2-[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]-2-oxoethyl]thiophen-2-yl]-2-methoxyiminoacetic acid?

The IUPAC name of (2E)-2-[5-[1-amino-2-[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]-2-oxoethyl]thiophen-2-yl]-2-methoxyiminoacetic acid (CID 88715727) is (2E)-2-[5-[1-amino-2-[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]-2-oxoethyl]thiophen-2-yl]-2-methoxyiminoacetic acid.

What is the SMILES notation for (2E)-2-[5-[1-amino-2-[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]-2-oxoethyl]thiophen-2-yl]-2-methoxyiminoacetic acid?

The canonical SMILES for (2E)-2-[5-[1-amino-2-[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]-2-oxoethyl]thiophen-2-yl]-2-methoxyiminoacetic acid is CO/N=C(\C(=O)O)c1ccc(C(N)C(=O)OCC(NC(=O)OC(C)(C)C)C(=O)OC(c2ccccc2)c2ccccc2)s1.

What is the InChIKey of (2E)-2-[5-[1-amino-2-[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]-2-oxoethyl]thiophen-2-yl]-2-methoxyiminoacetic acid?

The InChIKey is VPPUIHSGLLJZDT-GIBOGKFOSA-N. The full InChI is InChI=1S/C30H33N3O9S/c1-30(2,3)42-29(38)32-20(27(36)41-25(18-11-7-5-8-12-18)19-13-9-6-10-14-19)17-40-28(37)23(31)21-15-16-22(43-21)24(26(34)35)33-39-4/h5-16,20,23,25H,17,31H2,1-4H3,(H,32,38)(H,34,35)/b33-24-.

What are the key properties of (2E)-2-[5-[1-amino-2-[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]-2-oxoethyl]thiophen-2-yl]-2-methoxyiminoacetic acid?

(2E)-2-[5-[1-amino-2-[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]-2-oxoethyl]thiophen-2-yl]-2-methoxyiminoacetic acid has a molecular weight of 611.67 g/mol, XLogP of 3.95, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[5-[1-amino-2-[3-benzhydryloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropoxy]-2-oxoethyl]thiophen-2-yl]-2-methoxyiminoacetic acid is sourced from PubChem (CID 88715727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).