N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-sulfanylbutan-2-yl]acetamide

C26H34F2N2O2S — CID 87645634

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-sulfanylbutan-2-yl]acetamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-sulfanylbutan-2-yl]acetamide (PubChem CID 87645634) has the molecular formula C26H34F2N2O2S and a molecular weight of 476.63 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-sulfanylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-sulfanylbutan-2-yl]acetamide
• PubChem CID: 87645634
• Molecular Formula: C26H34F2N2O2S
• Molecular Weight: 476.63 g/mol
• Exact Mass: 476.23
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-sulfanylbutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](S)CN[C@H]1CCOc2ccc(CCC(C)C)cc21
• InChI: InChI=1S/C26H34F2N2O2S/c1-16(2)4-5-18-6-7-25-22(12-18)23(8-9-32-25)29-15-26(33)24(30-17(3)31)13-19-10-20(27)14-21(28)11-19/h6-7,10-12,14,16,23-24,26,29,33H,4-5,8-9,13,15H2,1-3H3,(H,30,31)/t23-,24-,26-/m0/s1
• InChIKey: YDDOVOJNVLKDHO-GNKBHMEESA-N
• XLogP: 5.01
• TPSA: 50.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.63
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-sulfanylbutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-sulfanylbutan-2-yl]acetamide (CID 87645634) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-sulfanylbutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-sulfanylbutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-sulfanylbutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](S)CN[C@H]1CCOc2ccc(CCC(C)C)cc21.

What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-sulfanylbutan-2-yl]acetamide?

The InChIKey is YDDOVOJNVLKDHO-GNKBHMEESA-N. The full InChI is InChI=1S/C26H34F2N2O2S/c1-16(2)4-5-18-6-7-25-22(12-18)23(8-9-32-25)29-15-26(33)24(30-17(3)31)13-19-10-20(27)14-21(28)11-19/h6-7,10-12,14,16,23-24,26,29,33H,4-5,8-9,13,15H2,1-3H3,(H,30,31)/t23-,24-,26-/m0/s1.

What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-sulfanylbutan-2-yl]acetamide?

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-sulfanylbutan-2-yl]acetamide has a molecular weight of 476.63 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-sulfanylbutan-2-yl]acetamide is sourced from PubChem (CID 87645634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).