N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C33H42N4O4S — CID 70235705

About N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 70235705) has the molecular formula C33H42N4O4S and a molecular weight of 590.79 g/mol. Its IUPAC name is N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 70235705
• Molecular Formula: C33H42N4O4S
• Molecular Weight: 590.79 g/mol
• Exact Mass: 590.29
• IUPAC Name: N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• SMILES: CCCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N3CCC[C@@H]3c3nc(C)cs3)c2)C1
• InChI: InChI=1S/C33H42N4O4S/c1-3-4-16-41-26-19-27(34-20-26)30(38)28(17-23-10-6-5-7-11-23)36-31(39)24-12-8-13-25(18-24)33(40)37-15-9-14-29(37)32-35-22(2)21-42-32/h5-8,10-13,18,21,26-30,34,38H,3-4,9,14-17,19-20H2,1-2H3,(H,36,39)/t26-,27-,28+,29-,30-/m1/s1
• InChIKey: NECLJWBVLKIKJH-CMPUJJQDSA-N
• XLogP: 4.68
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.79
LogP ≤ 5	4.68
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-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The IUPAC name of N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 70235705) is N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

What is the SMILES notation for N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The canonical SMILES for N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is CCCCO[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N3CCC[C@@H]3c3nc(C)cs3)c2)C1.

What is the InChIKey of N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The InChIKey is NECLJWBVLKIKJH-CMPUJJQDSA-N. The full InChI is InChI=1S/C33H42N4O4S/c1-3-4-16-41-26-19-27(34-20-26)30(38)28(17-23-10-6-5-7-11-23)36-31(39)24-12-8-13-25(18-24)33(40)37-15-9-14-29(37)32-35-22(2)21-42-32/h5-8,10-13,18,21,26-30,34,38H,3-4,9,14-17,19-20H2,1-2H3,(H,36,39)/t26-,27-,28+,29-,30-/m1/s1.

What are the key properties of N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 590.79 g/mol, XLogP of 4.68, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 70235705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).