[(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate

C28H39N3O6 — CID 90713107

About [(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate

[(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate (PubChem CID 90713107) has the molecular formula C28H39N3O6 and a molecular weight of 513.64 g/mol. Its IUPAC name is [(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate.

Molecular Properties

• Compound Name: [(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate
• PubChem CID: 90713107
• Molecular Formula: C28H39N3O6
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.28
• IUPAC Name: [(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate
• SMILES: COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC
• InChI: InChI=1S/C28H39N3O6/c1-20(2)31(27(32)22-11-12-24(35-4)25(15-22)36-14-8-13-34-3)19-23-17-29-18-26(23)37-28(33)30-16-21-9-6-5-7-10-21/h5-7,9-12,15,20,23,26,29H,8,13-14,16-19H2,1-4H3,(H,30,33)/t23-,26-/m1/s1
• InChIKey: WGHJKYWWSVIRLL-ZEQKJWHPSA-N
• XLogP: 3.48
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate?

The IUPAC name of [(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate (CID 90713107) is [(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate.

What is the SMILES notation for [(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate?

The canonical SMILES for [(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate is COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC.

What is the InChIKey of [(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate?

The InChIKey is WGHJKYWWSVIRLL-ZEQKJWHPSA-N. The full InChI is InChI=1S/C28H39N3O6/c1-20(2)31(27(32)22-11-12-24(35-4)25(15-22)36-14-8-13-34-3)19-23-17-29-18-26(23)37-28(33)30-16-21-9-6-5-7-10-21/h5-7,9-12,15,20,23,26,29H,8,13-14,16-19H2,1-4H3,(H,30,33)/t23-,26-/m1/s1.

What are the key properties of [(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate?

[(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate has a molecular weight of 513.64 g/mol, XLogP of 3.48, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate is sourced from PubChem (CID 90713107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).