2,2-dimethylpropyl (3S,4R)-3-formyl-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate

C27H42N2O7 — CID 143248742

About 2,2-dimethylpropyl (3S,4R)-3-formyl-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate

2,2-dimethylpropyl (3S,4R)-3-formyl-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 143248742) has the molecular formula C27H42N2O7 and a molecular weight of 506.64 g/mol. Its IUPAC name is 2,2-dimethylpropyl (3S,4R)-3-formyl-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (3S,4R)-3-formyl-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 143248742
• Molecular Formula: C27H42N2O7
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.30
• IUPAC Name: 2,2-dimethylpropyl (3S,4R)-3-formyl-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CN(C(=O)OCC(C)(C)C)C[C@H]2C=O)C(C)C)ccc1OC
• InChI: InChI=1S/C27H42N2O7/c1-19(2)29(16-21-14-28(15-22(21)17-30)26(32)36-18-27(3,4)5)25(31)20-9-10-23(34-7)24(13-20)35-12-8-11-33-6/h9-10,13,17,19,21-22H,8,11-12,14-16,18H2,1-7H3/t21-,22-/m0/s1
• InChIKey: KPHLELWKGWCTDM-VXKWHMMOSA-N
• XLogP: 3.89
• TPSA: 94.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (3S,4R)-3-formyl-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of 2,2-dimethylpropyl (3S,4R)-3-formyl-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate (CID 143248742) is 2,2-dimethylpropyl (3S,4R)-3-formyl-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for 2,2-dimethylpropyl (3S,4R)-3-formyl-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for 2,2-dimethylpropyl (3S,4R)-3-formyl-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate is COCCCOc1cc(C(=O)N(C[C@@H]2CN(C(=O)OCC(C)(C)C)C[C@H]2C=O)C(C)C)ccc1OC.

What is the InChIKey of 2,2-dimethylpropyl (3S,4R)-3-formyl-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is KPHLELWKGWCTDM-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H42N2O7/c1-19(2)29(16-21-14-28(15-22(21)17-30)26(32)36-18-27(3,4)5)25(31)20-9-10-23(34-7)24(13-20)35-12-8-11-33-6/h9-10,13,17,19,21-22H,8,11-12,14-16,18H2,1-7H3/t21-,22-/m0/s1.

What are the key properties of 2,2-dimethylpropyl (3S,4R)-3-formyl-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?

2,2-dimethylpropyl (3S,4R)-3-formyl-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 506.64 g/mol, XLogP of 3.89, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (3S,4R)-3-formyl-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143248742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).