methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate

C25H26N4O6S2 — CID 44717027

About methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate

methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate (PubChem CID 44717027) has the molecular formula C25H26N4O6S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
• PubChem CID: 44717027
• Molecular Formula: C25H26N4O6S2
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.13
• IUPAC Name: methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
• SMILES: COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)c1cccs1
• InChI: InChI=1S/C25H26N4O6S2/c1-35-25(32)20(15-18-7-5-11-26-16-18)27-23(30)21-17-28(37(33,34)19-8-3-2-4-9-19)12-13-29(21)24(31)22-10-6-14-36-22/h2-11,14,16,20-21H,12-13,15,17H2,1H3,(H,27,30)/t20-,21-/m1/s1
• InChIKey: UCGUUVJWXAKPBE-NHCUHLMSSA-N
• XLogP: 1.56
• TPSA: 125.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?

The IUPAC name of methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate (CID 44717027) is methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate.

What is the SMILES notation for methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?

The canonical SMILES for methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate is COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)c1cccs1.

What is the InChIKey of methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?

The InChIKey is UCGUUVJWXAKPBE-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H26N4O6S2/c1-35-25(32)20(15-18-7-5-11-26-16-18)27-23(30)21-17-28(37(33,34)19-8-3-2-4-9-19)12-13-29(21)24(31)22-10-6-14-36-22/h2-11,14,16,20-21H,12-13,15,17H2,1H3,(H,27,30)/t20-,21-/m1/s1.

What are the key properties of methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?

methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate has a molecular weight of 542.64 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 44717027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).