3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]benzamide

C34H44N4O3 — CID 143783147

About 3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]benzamide

3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]benzamide (PubChem CID 143783147) has the molecular formula C34H44N4O3 and a molecular weight of 556.75 g/mol. Its IUPAC name is 3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]benzamide
• PubChem CID: 143783147
• Molecular Formula: C34H44N4O3
• Molecular Weight: 556.75 g/mol
• Exact Mass: 556.34
• IUPAC Name: 3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]benzamide
• SMILES: COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@H](CCNCc2cncc(C(C)C)c2)Cc2ccccc2)c1
• InChI: InChI=1S/C34H44N4O3/c1-24(2)30-17-27(21-36-22-30)20-35-13-12-31(18-26-9-6-5-7-10-26)37-33(39)28-15-25(3)16-29(19-28)34(40)38-14-8-11-32(38)23-41-4/h5-7,9-10,15-17,19,21-22,24,31-32,35H,8,11-14,18,20,23H2,1-4H3,(H,37,39)/t31-,32-/m1/s1
• InChIKey: FMLAXWDGJIAWFO-ROJLCIKYSA-N
• XLogP: 5.29
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.75
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]benzamide?

The IUPAC name of 3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]benzamide (CID 143783147) is 3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]benzamide.

What is the SMILES notation for 3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]benzamide?

The canonical SMILES for 3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]benzamide is COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@H](CCNCc2cncc(C(C)C)c2)Cc2ccccc2)c1.

What is the InChIKey of 3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]benzamide?

The InChIKey is FMLAXWDGJIAWFO-ROJLCIKYSA-N. The full InChI is InChI=1S/C34H44N4O3/c1-24(2)30-17-27(21-36-22-30)20-35-13-12-31(18-26-9-6-5-7-10-26)37-33(39)28-15-25(3)16-29(19-28)34(40)38-14-8-11-32(38)23-41-4/h5-7,9-10,15-17,19,21-22,24,31-32,35H,8,11-14,18,20,23H2,1-4H3,(H,37,39)/t31-,32-/m1/s1.

What are the key properties of 3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]benzamide?

3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]benzamide has a molecular weight of 556.75 g/mol, XLogP of 5.29, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-N-[(2S)-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 143783147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).