N-[[(3S,4S)-4-[[[1-(3-acetamido-3-methylbutanoyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

C32H52N4O5 — CID 68617136

About N-[[(3S,4S)-4-[[[1-(3-acetamido-3-methylbutanoyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

N-[[(3S,4S)-4-[[[1-(3-acetamido-3-methylbutanoyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 68617136) has the molecular formula C32H52N4O5 and a molecular weight of 572.79 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[[[1-(3-acetamido-3-methylbutanoyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[[(3S,4S)-4-[[[1-(3-acetamido-3-methylbutanoyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• PubChem CID: 68617136
• Molecular Formula: C32H52N4O5
• Molecular Weight: 572.79 g/mol
• Exact Mass: 572.39
• IUPAC Name: N-[[(3S,4S)-4-[[[1-(3-acetamido-3-methylbutanoyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• SMILES: CCc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CNC2(C(=O)CC(C)(C)NC(C)=O)CC2)C(C)C)cc1OCCCOC
• InChI: InChI=1S/C32H52N4O5/c1-8-24-10-11-25(16-28(24)41-15-9-14-40-7)30(39)36(22(2)3)21-27-19-33-18-26(27)20-34-32(12-13-32)29(38)17-31(5,6)35-23(4)37/h10-11,16,22,26-27,33-34H,8-9,12-15,17-21H2,1-7H3,(H,35,37)/t26-,27-/m0/s1
• InChIKey: CUSNNWVKRFSZLY-SVBPBHIXSA-N
• XLogP: 3.35
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.79
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
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-[[[1-(3-acetamido-3-methylbutanoyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The IUPAC name of N-[[(3S,4S)-4-[[[1-(3-acetamido-3-methylbutanoyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 68617136) is N-[[(3S,4S)-4-[[[1-(3-acetamido-3-methylbutanoyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[[(3S,4S)-4-[[[1-(3-acetamido-3-methylbutanoyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The canonical SMILES for N-[[(3S,4S)-4-[[[1-(3-acetamido-3-methylbutanoyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is CCc1ccc(C(=O)N(C[C@@H]2CNC[C@H]2CNC2(C(=O)CC(C)(C)NC(C)=O)CC2)C(C)C)cc1OCCCOC.

What is the InChIKey of N-[[(3S,4S)-4-[[[1-(3-acetamido-3-methylbutanoyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The InChIKey is CUSNNWVKRFSZLY-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H52N4O5/c1-8-24-10-11-25(16-28(24)41-15-9-14-40-7)30(39)36(22(2)3)21-27-19-33-18-26(27)20-34-32(12-13-32)29(38)17-31(5,6)35-23(4)37/h10-11,16,22,26-27,33-34H,8-9,12-15,17-21H2,1-7H3,(H,35,37)/t26-,27-/m0/s1.

What are the key properties of N-[[(3S,4S)-4-[[[1-(3-acetamido-3-methylbutanoyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

N-[[(3S,4S)-4-[[[1-(3-acetamido-3-methylbutanoyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 572.79 g/mol, XLogP of 3.35, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,4S)-4-[[[1-(3-acetamido-3-methylbutanoyl)cyclopropyl]amino]methyl]pyrrolidin-3-yl]methyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 68617136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).