N-[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]-1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C36H46N3O7PS2 — CID 72679175

About N-[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]-1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

N-[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]-1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 72679175) has the molecular formula C36H46N3O7PS2 and a molecular weight of 727.89 g/mol. Its IUPAC name is N-[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]-1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]-1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 72679175
• Molecular Formula: C36H46N3O7PS2
• Molecular Weight: 727.89 g/mol
• Exact Mass: 727.25
• IUPAC Name: N-[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]-1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(C)C)P(=O)(Oc2ccc(SC)cc2)Oc2ccc(SC)cc2)C(C)C)cc1
• InChI: InChI=1S/C36H46N3O7PS2/c1-23(2)32(37-33(40)25-10-12-26(44-5)13-11-25)36(42)39-22-8-9-31(39)34(41)38-35(24(3)4)47(43,45-27-14-18-29(48-6)19-15-27)46-28-16-20-30(49-7)21-17-28/h10-21,23-24,31-32,35H,8-9,22H2,1-7H3,(H,37,40)(H,38,41)
• InChIKey: RCGLNEZPFQONSX-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.89
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]-1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]-1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 72679175) is N-[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]-1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]-1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]-1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is COc1ccc(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(C)C)P(=O)(Oc2ccc(SC)cc2)Oc2ccc(SC)cc2)C(C)C)cc1.

What is the InChIKey of N-[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]-1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is RCGLNEZPFQONSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N3O7PS2/c1-23(2)32(37-33(40)25-10-12-26(44-5)13-11-25)36(42)39-22-8-9-31(39)34(41)38-35(24(3)4)47(43,45-27-14-18-29(48-6)19-15-27)46-28-16-20-30(49-7)21-17-28/h10-21,23-24,31-32,35H,8-9,22H2,1-7H3,(H,37,40)(H,38,41).

What are the key properties of N-[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]-1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

N-[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]-1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 727.89 g/mol, XLogP of 7.33, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]-1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72679175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).