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

C30H49N3O6 — CID 59272178

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

N-[[(3S,4S)-4-[2-[cyclohexylmethyl(methyl)amino]-2-oxoethoxy]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 59272178) has the molecular formula C30H49N3O6 and a molecular weight of 547.74 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[2-[cyclohexylmethyl(methyl)amino]-2-oxoethoxy]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[[(3S,4S)-4-[2-[cyclohexylmethyl(methyl)amino]-2-oxoethoxy]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• PubChem CID: 59272178
• Molecular Formula: C30H49N3O6
• Molecular Weight: 547.74 g/mol
• Exact Mass: 547.36
• IUPAC Name: N-[[(3S,4S)-4-[2-[cyclohexylmethyl(methyl)amino]-2-oxoethoxy]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCC(=O)N(C)CC2CCCCC2)C(C)C)ccc1OC
• InChI: InChI=1S/C30H49N3O6/c1-22(2)33(30(35)24-12-13-26(37-5)27(16-24)38-15-9-14-36-4)20-25-17-31-18-28(25)39-21-29(34)32(3)19-23-10-7-6-8-11-23/h12-13,16,22-23,25,28,31H,6-11,14-15,17-21H2,1-5H3/t25-,28+/m0/s1
• InChIKey: SPMFVBIXLNALPH-LBNVMWSVSA-N
• XLogP: 3.60
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.74
LogP ≤ 5	3.60
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-[cyclohexylmethyl(methyl)amino]-2-oxoethoxy]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The IUPAC name of N-[[(3S,4S)-4-[2-[cyclohexylmethyl(methyl)amino]-2-oxoethoxy]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 59272178) is N-[[(3S,4S)-4-[2-[cyclohexylmethyl(methyl)amino]-2-oxoethoxy]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

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

The canonical SMILES for N-[[(3S,4S)-4-[2-[cyclohexylmethyl(methyl)amino]-2-oxoethoxy]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCC(=O)N(C)CC2CCCCC2)C(C)C)ccc1OC.

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

The InChIKey is SPMFVBIXLNALPH-LBNVMWSVSA-N. The full InChI is InChI=1S/C30H49N3O6/c1-22(2)33(30(35)24-12-13-26(37-5)27(16-24)38-15-9-14-36-4)20-25-17-31-18-28(25)39-21-29(34)32(3)19-23-10-7-6-8-11-23/h12-13,16,22-23,25,28,31H,6-11,14-15,17-21H2,1-5H3/t25-,28+/m0/s1.

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

N-[[(3S,4S)-4-[2-[cyclohexylmethyl(methyl)amino]-2-oxoethoxy]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 547.74 g/mol, XLogP of 3.60, 15 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-[cyclohexylmethyl(methyl)amino]-2-oxoethoxy]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 59272178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).