4-methoxy-N-[[(3S,4S)-4-[[[(3S)-3-methoxy-4-methyl-2-oxopentyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

C28H47N3O6 — CID 142760213

About 4-methoxy-N-[[(3S,4S)-4-[[[(3S)-3-methoxy-4-methyl-2-oxopentyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

4-methoxy-N-[[(3S,4S)-4-[[[(3S)-3-methoxy-4-methyl-2-oxopentyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 142760213) has the molecular formula C28H47N3O6 and a molecular weight of 521.70 g/mol. Its IUPAC name is 4-methoxy-N-[[(3S,4S)-4-[[[(3S)-3-methoxy-4-methyl-2-oxopentyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[[(3S,4S)-4-[[[(3S)-3-methoxy-4-methyl-2-oxopentyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• PubChem CID: 142760213
• Molecular Formula: C28H47N3O6
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.35
• IUPAC Name: 4-methoxy-N-[[(3S,4S)-4-[[[(3S)-3-methoxy-4-methyl-2-oxopentyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CNCC(=O)[C@@H](OC)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C28H47N3O6/c1-19(2)27(36-7)24(32)17-30-15-22-14-29-16-23(22)18-31(20(3)4)28(33)21-9-10-25(35-6)26(13-21)37-12-8-11-34-5/h9-10,13,19-20,22-23,27,29-30H,8,11-12,14-18H2,1-7H3/t22-,23-,27-/m0/s1
• InChIKey: LKPPOEOFLFEIFR-WCYRKSIYSA-N
• XLogP: 2.63
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[(3S,4S)-4-[[[(3S)-3-methoxy-4-methyl-2-oxopentyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The IUPAC name of 4-methoxy-N-[[(3S,4S)-4-[[[(3S)-3-methoxy-4-methyl-2-oxopentyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 142760213) is 4-methoxy-N-[[(3S,4S)-4-[[[(3S)-3-methoxy-4-methyl-2-oxopentyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-methoxy-N-[[(3S,4S)-4-[[[(3S)-3-methoxy-4-methyl-2-oxopentyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The canonical SMILES for 4-methoxy-N-[[(3S,4S)-4-[[[(3S)-3-methoxy-4-methyl-2-oxopentyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CNCC(=O)[C@@H](OC)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of 4-methoxy-N-[[(3S,4S)-4-[[[(3S)-3-methoxy-4-methyl-2-oxopentyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The InChIKey is LKPPOEOFLFEIFR-WCYRKSIYSA-N. The full InChI is InChI=1S/C28H47N3O6/c1-19(2)27(36-7)24(32)17-30-15-22-14-29-16-23(22)18-31(20(3)4)28(33)21-9-10-25(35-6)26(13-21)37-12-8-11-34-5/h9-10,13,19-20,22-23,27,29-30H,8,11-12,14-18H2,1-7H3/t22-,23-,27-/m0/s1.

What are the key properties of 4-methoxy-N-[[(3S,4S)-4-[[[(3S)-3-methoxy-4-methyl-2-oxopentyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

4-methoxy-N-[[(3S,4S)-4-[[[(3S)-3-methoxy-4-methyl-2-oxopentyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 521.70 g/mol, XLogP of 2.63, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[[(3S,4S)-4-[[[(3S)-3-methoxy-4-methyl-2-oxopentyl]amino]methyl]pyrrolidin-3-yl]methyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 142760213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).