(4-methyl-2-nitrophenyl) 6-[3-[6-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoate

C29H45N2O10PS — CID 158363817

About (4-methyl-2-nitrophenyl) 6-[3-[6-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoate

(4-methyl-2-nitrophenyl) 6-[3-[6-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoate (PubChem CID 158363817) has the molecular formula C29H45N2O10PS and a molecular weight of 644.72 g/mol. Its IUPAC name is (4-methyl-2-nitrophenyl) 6-[3-[6-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoate.

Molecular Properties

• Compound Name: (4-methyl-2-nitrophenyl) 6-[3-[6-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoate
• PubChem CID: 158363817
• Molecular Formula: C29H45N2O10PS
• Molecular Weight: 644.72 g/mol
• Exact Mass: 644.25
• IUPAC Name: (4-methyl-2-nitrophenyl) 6-[3-[6-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoate
• SMILES: Cc1ccc(OC(=O)CCCCCN2C(=O)CC(SCCCCCCOP(=O)(O)OCCC(C)(C)C)C2=O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H45N2O10PS/c1-22-13-14-24(23(20-22)31(35)36)41-27(33)12-8-7-9-16-30-26(32)21-25(28(30)34)43-19-11-6-5-10-17-39-42(37,38)40-18-15-29(2,3)4/h13-14,20,25H,5-12,15-19,21H2,1-4H3,(H,37,38)
• InChIKey: AUVWQBFGFWEZQG-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 162.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.72
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-nitrophenyl) 6-[3-[6-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoate?

The IUPAC name of (4-methyl-2-nitrophenyl) 6-[3-[6-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoate (CID 158363817) is (4-methyl-2-nitrophenyl) 6-[3-[6-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoate.

What is the SMILES notation for (4-methyl-2-nitrophenyl) 6-[3-[6-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoate?

The canonical SMILES for (4-methyl-2-nitrophenyl) 6-[3-[6-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoate is Cc1ccc(OC(=O)CCCCCN2C(=O)CC(SCCCCCCOP(=O)(O)OCCC(C)(C)C)C2=O)c([N+](=O)[O-])c1.

What is the InChIKey of (4-methyl-2-nitrophenyl) 6-[3-[6-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoate?

The InChIKey is AUVWQBFGFWEZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N2O10PS/c1-22-13-14-24(23(20-22)31(35)36)41-27(33)12-8-7-9-16-30-26(32)21-25(28(30)34)43-19-11-6-5-10-17-39-42(37,38)40-18-15-29(2,3)4/h13-14,20,25H,5-12,15-19,21H2,1-4H3,(H,37,38).

What are the key properties of (4-methyl-2-nitrophenyl) 6-[3-[6-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoate?

(4-methyl-2-nitrophenyl) 6-[3-[6-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoate has a molecular weight of 644.72 g/mol, XLogP of 6.36, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methyl-2-nitrophenyl) 6-[3-[6-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxyhexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoate is sourced from PubChem (CID 158363817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).