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

C30H49N3O6 — CID 59512437

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

N-[[(3S,4S)-4-[[ethyl-[2-(oxan-4-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 59512437) has the molecular formula C30H49N3O6 and a molecular weight of 547.74 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[[ethyl-[2-(oxan-4-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[[(3S,4S)-4-[[ethyl-[2-(oxan-4-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• PubChem CID: 59512437
• Molecular Formula: C30H49N3O6
• Molecular Weight: 547.74 g/mol
• Exact Mass: 547.36
• IUPAC Name: N-[[(3S,4S)-4-[[ethyl-[2-(oxan-4-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• SMILES: CCN(C[C@@H]1CNC[C@H]1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C)C(=O)CC1CCOCC1
• InChI: InChI=1S/C30H49N3O6/c1-6-32(29(34)16-23-10-14-38-15-11-23)20-25-18-31-19-26(25)21-33(22(2)3)30(35)24-8-9-27(37-5)28(17-24)39-13-7-12-36-4/h8-9,17,22-23,25-26,31H,6-7,10-16,18-21H2,1-5H3/t25-,26-/m0/s1
• InChIKey: HEDVLDZYXULBIN-UIOOFZCWSA-N
• XLogP: 3.46
• 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	3.46
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-[[ethyl-[2-(oxan-4-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The IUPAC name of N-[[(3S,4S)-4-[[ethyl-[2-(oxan-4-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 59512437) is N-[[(3S,4S)-4-[[ethyl-[2-(oxan-4-yl)acetyl]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-[[ethyl-[2-(oxan-4-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The canonical SMILES for N-[[(3S,4S)-4-[[ethyl-[2-(oxan-4-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is CCN(C[C@@H]1CNC[C@H]1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C)C(=O)CC1CCOCC1.

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

The InChIKey is HEDVLDZYXULBIN-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H49N3O6/c1-6-32(29(34)16-23-10-14-38-15-11-23)20-25-18-31-19-26(25)21-33(22(2)3)30(35)24-8-9-27(37-5)28(17-24)39-13-7-12-36-4/h8-9,17,22-23,25-26,31H,6-7,10-16,18-21H2,1-5H3/t25-,26-/m0/s1.

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

N-[[(3S,4S)-4-[[ethyl-[2-(oxan-4-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 547.74 g/mol, XLogP of 3.46, 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-[[ethyl-[2-(oxan-4-yl)acetyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 59512437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).