N-[4-[(3R,5S)-5-[[(5-chloro-3-ethyl-2-hydroxy-6-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-3-yl]oxybutyl]-1-benzofuran-2-carboxamide

C30H38ClN3O6 — CID 164609508

About N-[4-[(3R,5S)-5-[[(5-chloro-3-ethyl-2-hydroxy-6-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-3-yl]oxybutyl]-1-benzofuran-2-carboxamide

N-[4-[(3R,5S)-5-[[(5-chloro-3-ethyl-2-hydroxy-6-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-3-yl]oxybutyl]-1-benzofuran-2-carboxamide (PubChem CID 164609508) has the molecular formula C30H38ClN3O6 and a molecular weight of 572.10 g/mol. Its IUPAC name is N-[4-[(3R,5S)-5-[[(5-chloro-3-ethyl-2-hydroxy-6-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-3-yl]oxybutyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3R,5S)-5-[[(5-chloro-3-ethyl-2-hydroxy-6-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-3-yl]oxybutyl]-1-benzofuran-2-carboxamide
• PubChem CID: 164609508
• Molecular Formula: C30H38ClN3O6
• Molecular Weight: 572.10 g/mol
• Exact Mass: 571.24
• IUPAC Name: N-[4-[(3R,5S)-5-[[(5-chloro-3-ethyl-2-hydroxy-6-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-3-yl]oxybutyl]-1-benzofuran-2-carboxamide
• SMILES: CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@@H](OCCCCNC(=O)c3cc4ccccc4o3)CN2CC)c1O
• InChI: InChI=1S/C30H38ClN3O6/c1-4-19-14-23(31)28(38-3)26(27(19)35)30(37)33-17-21-16-22(18-34(21)5-2)39-13-9-8-12-32-29(36)25-15-20-10-6-7-11-24(20)40-25/h6-7,10-11,14-15,21-22,35H,4-5,8-9,12-13,16-18H2,1-3H3,(H,32,36)(H,33,37)/t21-,22+/m0/s1
• InChIKey: QEQTYRYMOSHBTB-FCHUYYIVSA-N
• XLogP: 4.78
• TPSA: 113.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.10
LogP ≤ 5	4.78
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-[4-[(3R,5S)-5-[[(5-chloro-3-ethyl-2-hydroxy-6-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-3-yl]oxybutyl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[4-[(3R,5S)-5-[[(5-chloro-3-ethyl-2-hydroxy-6-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-3-yl]oxybutyl]-1-benzofuran-2-carboxamide (CID 164609508) is N-[4-[(3R,5S)-5-[[(5-chloro-3-ethyl-2-hydroxy-6-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-3-yl]oxybutyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[4-[(3R,5S)-5-[[(5-chloro-3-ethyl-2-hydroxy-6-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-3-yl]oxybutyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[4-[(3R,5S)-5-[[(5-chloro-3-ethyl-2-hydroxy-6-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-3-yl]oxybutyl]-1-benzofuran-2-carboxamide is CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@@H](OCCCCNC(=O)c3cc4ccccc4o3)CN2CC)c1O.

What is the InChIKey of N-[4-[(3R,5S)-5-[[(5-chloro-3-ethyl-2-hydroxy-6-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-3-yl]oxybutyl]-1-benzofuran-2-carboxamide?

The InChIKey is QEQTYRYMOSHBTB-FCHUYYIVSA-N. The full InChI is InChI=1S/C30H38ClN3O6/c1-4-19-14-23(31)28(38-3)26(27(19)35)30(37)33-17-21-16-22(18-34(21)5-2)39-13-9-8-12-32-29(36)25-15-20-10-6-7-11-24(20)40-25/h6-7,10-11,14-15,21-22,35H,4-5,8-9,12-13,16-18H2,1-3H3,(H,32,36)(H,33,37)/t21-,22+/m0/s1.

What are the key properties of N-[4-[(3R,5S)-5-[[(5-chloro-3-ethyl-2-hydroxy-6-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-3-yl]oxybutyl]-1-benzofuran-2-carboxamide?

N-[4-[(3R,5S)-5-[[(5-chloro-3-ethyl-2-hydroxy-6-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-3-yl]oxybutyl]-1-benzofuran-2-carboxamide has a molecular weight of 572.10 g/mol, XLogP of 4.78, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R,5S)-5-[[(5-chloro-3-ethyl-2-hydroxy-6-methoxybenzoyl)amino]methyl]-1-ethylpyrrolidin-3-yl]oxybutyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 164609508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).