phenyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2,2-dimethyl-4-oxoazetidine-1-sulfinate

C31H34N4O7S — CID 20716051

About phenyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2,2-dimethyl-4-oxoazetidine-1-sulfinate

phenyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2,2-dimethyl-4-oxoazetidine-1-sulfinate (PubChem CID 20716051) has the molecular formula C31H34N4O7S and a molecular weight of 606.70 g/mol. Its IUPAC name is phenyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2,2-dimethyl-4-oxoazetidine-1-sulfinate.

Molecular Properties

• Compound Name: phenyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2,2-dimethyl-4-oxoazetidine-1-sulfinate
• PubChem CID: 20716051
• Molecular Formula: C31H34N4O7S
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.21
• IUPAC Name: phenyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2,2-dimethyl-4-oxoazetidine-1-sulfinate
• SMILES: CC1(C)C(CCCN=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C(=O)N1S(=O)Oc1ccccc1
• InChI: InChI=1S/C31H34N4O7S/c1-31(2)26(27(36)35(31)43(39)42-25-17-10-5-11-18-25)19-12-20-32-28(33-29(37)40-21-23-13-6-3-7-14-23)34-30(38)41-22-24-15-8-4-9-16-24/h3-11,13-18,26H,12,19-22H2,1-2H3,(H2,32,33,34,37,38)
• InChIKey: VPQSZICGQJFGKT-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 135.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2,2-dimethyl-4-oxoazetidine-1-sulfinate?

The IUPAC name of phenyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2,2-dimethyl-4-oxoazetidine-1-sulfinate (CID 20716051) is phenyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2,2-dimethyl-4-oxoazetidine-1-sulfinate.

What is the SMILES notation for phenyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2,2-dimethyl-4-oxoazetidine-1-sulfinate?

The canonical SMILES for phenyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2,2-dimethyl-4-oxoazetidine-1-sulfinate is CC1(C)C(CCCN=C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C(=O)N1S(=O)Oc1ccccc1.

What is the InChIKey of phenyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2,2-dimethyl-4-oxoazetidine-1-sulfinate?

The InChIKey is VPQSZICGQJFGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O7S/c1-31(2)26(27(36)35(31)43(39)42-25-17-10-5-11-18-25)19-12-20-32-28(33-29(37)40-21-23-13-6-3-7-14-23)34-30(38)41-22-24-15-8-4-9-16-24/h3-11,13-18,26H,12,19-22H2,1-2H3,(H2,32,33,34,37,38).

What are the key properties of phenyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2,2-dimethyl-4-oxoazetidine-1-sulfinate?

phenyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2,2-dimethyl-4-oxoazetidine-1-sulfinate has a molecular weight of 606.70 g/mol, XLogP of 4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2,2-dimethyl-4-oxoazetidine-1-sulfinate is sourced from PubChem (CID 20716051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).