N-[(2S,5S)-1-(difluoromethoxy)-5-(difluoromethoxymethyl)-6-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]thiophene-2-carboxamide

C26H28F4N2O7S — CID 147670508

About N-[(2S,5S)-1-(difluoromethoxy)-5-(difluoromethoxymethyl)-6-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]thiophene-2-carboxamide

N-[(2S,5S)-1-(difluoromethoxy)-5-(difluoromethoxymethyl)-6-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]thiophene-2-carboxamide (PubChem CID 147670508) has the molecular formula C26H28F4N2O7S and a molecular weight of 588.58 g/mol. Its IUPAC name is N-[(2S,5S)-1-(difluoromethoxy)-5-(difluoromethoxymethyl)-6-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,5S)-1-(difluoromethoxy)-5-(difluoromethoxymethyl)-6-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]thiophene-2-carboxamide
• PubChem CID: 147670508
• Molecular Formula: C26H28F4N2O7S
• Molecular Weight: 588.58 g/mol
• Exact Mass: 588.16
• IUPAC Name: N-[(2S,5S)-1-(difluoromethoxy)-5-(difluoromethoxymethyl)-6-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]thiophene-2-carboxamide
• SMILES: C[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](COC(F)F)CC(=O)[C@H](COC(F)F)NC(=O)c2cccs2)CO1
• InChI: InChI=1S/C26H28F4N2O7S/c1-26(14-39-26)21(34)17(10-15-6-3-2-4-7-15)31-22(35)16(12-37-24(27)28)11-19(33)18(13-38-25(29)30)32-23(36)20-8-5-9-40-20/h2-9,16-18,24-25H,10-14H2,1H3,(H,31,35)(H,32,36)/t16-,17-,18-,26+/m0/s1
• InChIKey: GNDJZQSKQWKFMS-INMKFMJYSA-N
• XLogP: 2.99
• TPSA: 123.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.58
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5S)-1-(difluoromethoxy)-5-(difluoromethoxymethyl)-6-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(2S,5S)-1-(difluoromethoxy)-5-(difluoromethoxymethyl)-6-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]thiophene-2-carboxamide (CID 147670508) is N-[(2S,5S)-1-(difluoromethoxy)-5-(difluoromethoxymethyl)-6-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(2S,5S)-1-(difluoromethoxy)-5-(difluoromethoxymethyl)-6-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[(2S,5S)-1-(difluoromethoxy)-5-(difluoromethoxymethyl)-6-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]thiophene-2-carboxamide is C[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](COC(F)F)CC(=O)[C@H](COC(F)F)NC(=O)c2cccs2)CO1.

What is the InChIKey of N-[(2S,5S)-1-(difluoromethoxy)-5-(difluoromethoxymethyl)-6-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]thiophene-2-carboxamide?

The InChIKey is GNDJZQSKQWKFMS-INMKFMJYSA-N. The full InChI is InChI=1S/C26H28F4N2O7S/c1-26(14-39-26)21(34)17(10-15-6-3-2-4-7-15)31-22(35)16(12-37-24(27)28)11-19(33)18(13-38-25(29)30)32-23(36)20-8-5-9-40-20/h2-9,16-18,24-25H,10-14H2,1H3,(H,31,35)(H,32,36)/t16-,17-,18-,26+/m0/s1.

What are the key properties of N-[(2S,5S)-1-(difluoromethoxy)-5-(difluoromethoxymethyl)-6-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]thiophene-2-carboxamide?

N-[(2S,5S)-1-(difluoromethoxy)-5-(difluoromethoxymethyl)-6-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]thiophene-2-carboxamide has a molecular weight of 588.58 g/mol, XLogP of 2.99, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,5S)-1-(difluoromethoxy)-5-(difluoromethoxymethyl)-6-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 147670508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).