N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C34H37N5O4S — CID 45381608

About N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 45381608) has the molecular formula C34H37N5O4S and a molecular weight of 611.77 g/mol. Its IUPAC name is N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 45381608
• Molecular Formula: C34H37N5O4S
• Molecular Weight: 611.77 g/mol
• Exact Mass: 611.26
• IUPAC Name: N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• SMILES: Cc1csc([C@H]2CCCN2C(=O)c2cccc(C(=O)NC(Cc3ccccc3)[C@H](O)[C@H]3C[C@@H](Oc4ccccn4)CN3)c2)n1
• InChI: InChI=1S/C34H37N5O4S/c1-22-21-44-33(37-22)29-13-8-16-39(29)34(42)25-12-7-11-24(18-25)32(41)38-28(17-23-9-3-2-4-10-23)31(40)27-19-26(20-36-27)43-30-14-5-6-15-35-30/h2-7,9-12,14-15,18,21,26-29,31,36,40H,8,13,16-17,19-20H2,1H3,(H,38,41)/t26-,27-,28?,29-,31-/m1/s1
• InChIKey: QRPVCVWCHNJBLW-BNXIMYLPSA-N
• XLogP: 4.34
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The IUPAC name of N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 45381608) is N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

What is the SMILES notation for N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The canonical SMILES for N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is Cc1csc([C@H]2CCCN2C(=O)c2cccc(C(=O)NC(Cc3ccccc3)[C@H](O)[C@H]3C[C@@H](Oc4ccccn4)CN3)c2)n1.

What is the InChIKey of N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The InChIKey is QRPVCVWCHNJBLW-BNXIMYLPSA-N. The full InChI is InChI=1S/C34H37N5O4S/c1-22-21-44-33(37-22)29-13-8-16-39(29)34(42)25-12-7-11-24(18-25)32(41)38-28(17-23-9-3-2-4-10-23)31(40)27-19-26(20-36-27)43-30-14-5-6-15-35-30/h2-7,9-12,14-15,18,21,26-29,31,36,40H,8,13,16-17,19-20H2,1H3,(H,38,41)/t26-,27-,28?,29-,31-/m1/s1.

What are the key properties of N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 611.77 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-pyridin-2-yloxypyrrolidin-2-yl]propan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 45381608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).