N-[1-hydroxy-1-(5-methylpyrrolidin-2-yl)-3-phenylpropan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrrol-1-ylbenzamide

C34H39N5O3S — CID 75114214

About N-[1-hydroxy-1-(5-methylpyrrolidin-2-yl)-3-phenylpropan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrrol-1-ylbenzamide

N-[1-hydroxy-1-(5-methylpyrrolidin-2-yl)-3-phenylpropan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrrol-1-ylbenzamide (PubChem CID 75114214) has the molecular formula C34H39N5O3S and a molecular weight of 597.79 g/mol. Its IUPAC name is N-[1-hydroxy-1-(5-methylpyrrolidin-2-yl)-3-phenylpropan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrrol-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[1-hydroxy-1-(5-methylpyrrolidin-2-yl)-3-phenylpropan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrrol-1-ylbenzamide
• PubChem CID: 75114214
• Molecular Formula: C34H39N5O3S
• Molecular Weight: 597.79 g/mol
• Exact Mass: 597.28
• IUPAC Name: N-[1-hydroxy-1-(5-methylpyrrolidin-2-yl)-3-phenylpropan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrrol-1-ylbenzamide
• SMILES: Cc1csc(C2CCCN2C(=O)c2cc(C(=O)NC(Cc3ccccc3)C(O)C3CCC(C)N3)cc(-n3cccc3)c2)n1
• InChI: InChI=1S/C34H39N5O3S/c1-22-12-13-28(35-22)31(40)29(17-24-9-4-3-5-10-24)37-32(41)25-18-26(20-27(19-25)38-14-6-7-15-38)34(42)39-16-8-11-30(39)33-36-23(2)21-43-33/h3-7,9-10,14-15,18-22,28-31,35,40H,8,11-13,16-17H2,1-2H3,(H,37,41)
• InChIKey: XTKSIOVWCZJONM-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.79
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-1-(5-methylpyrrolidin-2-yl)-3-phenylpropan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrrol-1-ylbenzamide?

The IUPAC name of N-[1-hydroxy-1-(5-methylpyrrolidin-2-yl)-3-phenylpropan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrrol-1-ylbenzamide (CID 75114214) is N-[1-hydroxy-1-(5-methylpyrrolidin-2-yl)-3-phenylpropan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrrol-1-ylbenzamide.

What is the SMILES notation for N-[1-hydroxy-1-(5-methylpyrrolidin-2-yl)-3-phenylpropan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrrol-1-ylbenzamide?

The canonical SMILES for N-[1-hydroxy-1-(5-methylpyrrolidin-2-yl)-3-phenylpropan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrrol-1-ylbenzamide is Cc1csc(C2CCCN2C(=O)c2cc(C(=O)NC(Cc3ccccc3)C(O)C3CCC(C)N3)cc(-n3cccc3)c2)n1.

What is the InChIKey of N-[1-hydroxy-1-(5-methylpyrrolidin-2-yl)-3-phenylpropan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrrol-1-ylbenzamide?

The InChIKey is XTKSIOVWCZJONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O3S/c1-22-12-13-28(35-22)31(40)29(17-24-9-4-3-5-10-24)37-32(41)25-18-26(20-27(19-25)38-14-6-7-15-38)34(42)39-16-8-11-30(39)33-36-23(2)21-43-33/h3-7,9-10,14-15,18-22,28-31,35,40H,8,11-13,16-17H2,1-2H3,(H,37,41).

What are the key properties of N-[1-hydroxy-1-(5-methylpyrrolidin-2-yl)-3-phenylpropan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrrol-1-ylbenzamide?

N-[1-hydroxy-1-(5-methylpyrrolidin-2-yl)-3-phenylpropan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrrol-1-ylbenzamide has a molecular weight of 597.79 g/mol, XLogP of 5.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-hydroxy-1-(5-methylpyrrolidin-2-yl)-3-phenylpropan-2-yl]-3-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-5-pyrrol-1-ylbenzamide is sourced from PubChem (CID 75114214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).