N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-cyclopropylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

C33H53N3O6 — CID 68617250

About N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-cyclopropylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-cyclopropylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 68617250) has the molecular formula C33H53N3O6 and a molecular weight of 587.80 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-cyclopropylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-cyclopropylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• PubChem CID: 68617250
• Molecular Formula: C33H53N3O6
• Molecular Weight: 587.80 g/mol
• Exact Mass: 587.39
• IUPAC Name: N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-cyclopropylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)C(OC)C2CCCCC2)C2CC2)C(C)C)ccc1OC
• InChI: InChI=1S/C33H53N3O6/c1-23(2)35(32(37)25-12-15-29(40-4)30(18-25)42-17-9-16-39-3)21-26-19-34-20-27(26)22-36(28-13-14-28)33(38)31(41-5)24-10-7-6-8-11-24/h12,15,18,23-24,26-28,31,34H,6-11,13-14,16-17,19-22H2,1-5H3/t26-,27-,31?/m0/s1
• InChIKey: WJCAIZGLAJMWRQ-WLKWKONXSA-N
• XLogP: 4.38
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.80
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
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 N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-cyclopropylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The IUPAC name of N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-cyclopropylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 68617250) is N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-cyclopropylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

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

The canonical SMILES for N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-cyclopropylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)C(OC)C2CCCCC2)C2CC2)C(C)C)ccc1OC.

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

The InChIKey is WJCAIZGLAJMWRQ-WLKWKONXSA-N. The full InChI is InChI=1S/C33H53N3O6/c1-23(2)35(32(37)25-12-15-29(40-4)30(18-25)42-17-9-16-39-3)21-26-19-34-20-27(26)22-36(28-13-14-28)33(38)31(41-5)24-10-7-6-8-11-24/h12,15,18,23-24,26-28,31,34H,6-11,13-14,16-17,19-22H2,1-5H3/t26-,27-,31?/m0/s1.

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

N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-cyclopropylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 587.80 g/mol, XLogP of 4.38, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-cyclopropylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 68617250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).