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

C28H36F2N2O2S — CID 11663386

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

N-[(2S,3R)-4-[[(4R)-6-(cyclohexylmethyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-sulfanylbutan-2-yl]acetamide (PubChem CID 11663386) has the molecular formula C28H36F2N2O2S and a molecular weight of 502.67 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(4R)-6-(cyclohexylmethyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-sulfanylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[(4R)-6-(cyclohexylmethyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-sulfanylbutan-2-yl]acetamide
• PubChem CID: 11663386
• Molecular Formula: C28H36F2N2O2S
• Molecular Weight: 502.67 g/mol
• Exact Mass: 502.25
• IUPAC Name: N-[(2S,3R)-4-[[(4R)-6-(cyclohexylmethyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-sulfanylbutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](S)CN[C@@H]1CCOc2ccc(CC3CCCCC3)cc21
• InChI: InChI=1S/C28H36F2N2O2S/c1-18(33)32-26(15-21-12-22(29)16-23(30)13-21)28(35)17-31-25-9-10-34-27-8-7-20(14-24(25)27)11-19-5-3-2-4-6-19/h7-8,12-14,16,19,25-26,28,31,35H,2-6,9-11,15,17H2,1H3,(H,32,33)/t25-,26+,28-/m1/s1
• InChIKey: IVDUEQNCZRSVFM-FULLSBAXSA-N
• XLogP: 5.55
• TPSA: 50.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.67
LogP ≤ 5	5.55
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,3R)-4-[[(4R)-6-(cyclohexylmethyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-sulfanylbutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3R)-4-[[(4R)-6-(cyclohexylmethyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-sulfanylbutan-2-yl]acetamide (CID 11663386) is N-[(2S,3R)-4-[[(4R)-6-(cyclohexylmethyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-sulfanylbutan-2-yl]acetamide.

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

The canonical SMILES for N-[(2S,3R)-4-[[(4R)-6-(cyclohexylmethyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-sulfanylbutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](S)CN[C@@H]1CCOc2ccc(CC3CCCCC3)cc21.

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

The InChIKey is IVDUEQNCZRSVFM-FULLSBAXSA-N. The full InChI is InChI=1S/C28H36F2N2O2S/c1-18(33)32-26(15-21-12-22(29)16-23(30)13-21)28(35)17-31-25-9-10-34-27-8-7-20(14-24(25)27)11-19-5-3-2-4-6-19/h7-8,12-14,16,19,25-26,28,31,35H,2-6,9-11,15,17H2,1H3,(H,32,33)/t25-,26+,28-/m1/s1.

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

N-[(2S,3R)-4-[[(4R)-6-(cyclohexylmethyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-sulfanylbutan-2-yl]acetamide has a molecular weight of 502.67 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[(4R)-6-(cyclohexylmethyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-sulfanylbutan-2-yl]acetamide is sourced from PubChem (CID 11663386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).