propan-2-yl 5-[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate

C26H35NO5S — CID 46902081

About propan-2-yl 5-[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate

propan-2-yl 5-[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate (PubChem CID 46902081) has the molecular formula C26H35NO5S and a molecular weight of 473.64 g/mol. Its IUPAC name is propan-2-yl 5-[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate
• PubChem CID: 46902081
• Molecular Formula: C26H35NO5S
• Molecular Weight: 473.64 g/mol
• Exact Mass: 473.22
• IUPAC Name: propan-2-yl 5-[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate
• SMILES: CCCCC[C@H](O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)OC(C)C)s2)cc1
• InChI: InChI=1S/C26H35NO5S/c1-4-5-6-7-23(28)19-8-10-20(11-9-19)27-21(12-15-25(27)29)16-31-17-22-13-14-24(33-22)26(30)32-18(2)3/h8-11,13-14,18,21,23,28H,4-7,12,15-17H2,1-3H3/t21-,23+/m1/s1
• InChIKey: MSIIJNOQQWRTFC-GGAORHGYSA-N
• XLogP: 5.64
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.64
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate?

The IUPAC name of propan-2-yl 5-[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate (CID 46902081) is propan-2-yl 5-[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate.

What is the SMILES notation for propan-2-yl 5-[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate?

The canonical SMILES for propan-2-yl 5-[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate is CCCCC[C@H](O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)OC(C)C)s2)cc1.

What is the InChIKey of propan-2-yl 5-[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate?

The InChIKey is MSIIJNOQQWRTFC-GGAORHGYSA-N. The full InChI is InChI=1S/C26H35NO5S/c1-4-5-6-7-23(28)19-8-10-20(11-9-19)27-21(12-15-25(27)29)16-31-17-22-13-14-24(33-22)26(30)32-18(2)3/h8-11,13-14,18,21,23,28H,4-7,12,15-17H2,1-3H3/t21-,23+/m1/s1.

What are the key properties of propan-2-yl 5-[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate?

propan-2-yl 5-[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate has a molecular weight of 473.64 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-[[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 46902081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).