1-di(propan-2-yloxy)phosphoryl-N-[(2S)-2-[methyl(phenylmethoxy)amino]-3-[(4-phenoxyphenyl)sulfonylamino]propyl]formamide

C30H40N3O8PS — CID 87126886

About 1-di(propan-2-yloxy)phosphoryl-N-[(2S)-2-[methyl(phenylmethoxy)amino]-3-[(4-phenoxyphenyl)sulfonylamino]propyl]formamide

1-di(propan-2-yloxy)phosphoryl-N-[(2S)-2-[methyl(phenylmethoxy)amino]-3-[(4-phenoxyphenyl)sulfonylamino]propyl]formamide (PubChem CID 87126886) has the molecular formula C30H40N3O8PS and a molecular weight of 633.70 g/mol. Its IUPAC name is 1-di(propan-2-yloxy)phosphoryl-N-[(2S)-2-[methyl(phenylmethoxy)amino]-3-[(4-phenoxyphenyl)sulfonylamino]propyl]formamide.

Molecular Properties

• Compound Name: 1-di(propan-2-yloxy)phosphoryl-N-[(2S)-2-[methyl(phenylmethoxy)amino]-3-[(4-phenoxyphenyl)sulfonylamino]propyl]formamide
• PubChem CID: 87126886
• Molecular Formula: C30H40N3O8PS
• Molecular Weight: 633.70 g/mol
• Exact Mass: 633.23
• IUPAC Name: 1-di(propan-2-yloxy)phosphoryl-N-[(2S)-2-[methyl(phenylmethoxy)amino]-3-[(4-phenoxyphenyl)sulfonylamino]propyl]formamide
• SMILES: CC(C)OP(=O)(OC(C)C)C(=O)NC[C@@H](CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)N(C)OCc1ccccc1
• InChI: InChI=1S/C30H40N3O8PS/c1-23(2)40-42(35,41-24(3)4)30(34)31-20-26(33(5)38-22-25-12-8-6-9-13-25)21-32-43(36,37)29-18-16-28(17-19-29)39-27-14-10-7-11-15-27/h6-19,23-24,26,32H,20-22H2,1-5H3,(H,31,34)/t26-/m0/s1
• InChIKey: NSXGKVZNGJNBMY-SANMLTNESA-N
• XLogP: 5.94
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.70
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-di(propan-2-yloxy)phosphoryl-N-[(2S)-2-[methyl(phenylmethoxy)amino]-3-[(4-phenoxyphenyl)sulfonylamino]propyl]formamide?

The IUPAC name of 1-di(propan-2-yloxy)phosphoryl-N-[(2S)-2-[methyl(phenylmethoxy)amino]-3-[(4-phenoxyphenyl)sulfonylamino]propyl]formamide (CID 87126886) is 1-di(propan-2-yloxy)phosphoryl-N-[(2S)-2-[methyl(phenylmethoxy)amino]-3-[(4-phenoxyphenyl)sulfonylamino]propyl]formamide.

What is the SMILES notation for 1-di(propan-2-yloxy)phosphoryl-N-[(2S)-2-[methyl(phenylmethoxy)amino]-3-[(4-phenoxyphenyl)sulfonylamino]propyl]formamide?

The canonical SMILES for 1-di(propan-2-yloxy)phosphoryl-N-[(2S)-2-[methyl(phenylmethoxy)amino]-3-[(4-phenoxyphenyl)sulfonylamino]propyl]formamide is CC(C)OP(=O)(OC(C)C)C(=O)NC[C@@H](CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)N(C)OCc1ccccc1.

What is the InChIKey of 1-di(propan-2-yloxy)phosphoryl-N-[(2S)-2-[methyl(phenylmethoxy)amino]-3-[(4-phenoxyphenyl)sulfonylamino]propyl]formamide?

The InChIKey is NSXGKVZNGJNBMY-SANMLTNESA-N. The full InChI is InChI=1S/C30H40N3O8PS/c1-23(2)40-42(35,41-24(3)4)30(34)31-20-26(33(5)38-22-25-12-8-6-9-13-25)21-32-43(36,37)29-18-16-28(17-19-29)39-27-14-10-7-11-15-27/h6-19,23-24,26,32H,20-22H2,1-5H3,(H,31,34)/t26-/m0/s1.

What are the key properties of 1-di(propan-2-yloxy)phosphoryl-N-[(2S)-2-[methyl(phenylmethoxy)amino]-3-[(4-phenoxyphenyl)sulfonylamino]propyl]formamide?

1-di(propan-2-yloxy)phosphoryl-N-[(2S)-2-[methyl(phenylmethoxy)amino]-3-[(4-phenoxyphenyl)sulfonylamino]propyl]formamide has a molecular weight of 633.70 g/mol, XLogP of 5.94, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-di(propan-2-yloxy)phosphoryl-N-[(2S)-2-[methyl(phenylmethoxy)amino]-3-[(4-phenoxyphenyl)sulfonylamino]propyl]formamide is sourced from PubChem (CID 87126886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).