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

C27H45N3O6 — CID 68617008

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

N-[[(3S,4S)-4-[[(3-hydroxy-4-methyl-2-oxopentyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 68617008) has the molecular formula C27H45N3O6 and a molecular weight of 507.67 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[[(3-hydroxy-4-methyl-2-oxopentyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[[(3S,4S)-4-[[(3-hydroxy-4-methyl-2-oxopentyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• PubChem CID: 68617008
• Molecular Formula: C27H45N3O6
• Molecular Weight: 507.67 g/mol
• Exact Mass: 507.33
• IUPAC Name: N-[[(3S,4S)-4-[[(3-hydroxy-4-methyl-2-oxopentyl)amino]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]2CNCC(=O)C(O)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C27H45N3O6/c1-18(2)26(32)23(31)16-29-14-21-13-28-15-22(21)17-30(19(3)4)27(33)20-8-9-24(35-6)25(12-20)36-11-7-10-34-5/h8-9,12,18-19,21-22,26,28-29,32H,7,10-11,13-17H2,1-6H3/t21-,22-,26?/m0/s1
• InChIKey: QMXDTAFAYPWHCY-PFXBLUCKSA-N
• XLogP: 1.97
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.67
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	3
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 N-[[(3S,4S)-4-[[(3-hydroxy-4-methyl-2-oxopentyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The IUPAC name of N-[[(3S,4S)-4-[[(3-hydroxy-4-methyl-2-oxopentyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 68617008) is N-[[(3S,4S)-4-[[(3-hydroxy-4-methyl-2-oxopentyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

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

The canonical SMILES for N-[[(3S,4S)-4-[[(3-hydroxy-4-methyl-2-oxopentyl)amino]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]2CNCC(=O)C(O)C(C)C)C(C)C)ccc1OC.

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

The InChIKey is QMXDTAFAYPWHCY-PFXBLUCKSA-N. The full InChI is InChI=1S/C27H45N3O6/c1-18(2)26(32)23(31)16-29-14-21-13-28-15-22(21)17-30(19(3)4)27(33)20-8-9-24(35-6)25(12-20)36-11-7-10-34-5/h8-9,12,18-19,21-22,26,28-29,32H,7,10-11,13-17H2,1-6H3/t21-,22-,26?/m0/s1.

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

N-[[(3S,4S)-4-[[(3-hydroxy-4-methyl-2-oxopentyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 507.67 g/mol, XLogP of 1.97, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,4S)-4-[[(3-hydroxy-4-methyl-2-oxopentyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 68617008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).