N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide;N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide

C44H54F4N6O6S2 — CID 161273420

About N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide;N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide

N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide;N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide (PubChem CID 161273420) has the molecular formula C44H54F4N6O6S2 and a molecular weight of 903.08 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide;N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide;N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide
• PubChem CID: 161273420
• Molecular Formula: C44H54F4N6O6S2
• Molecular Weight: 903.08 g/mol
• Exact Mass: 902.35
• IUPAC Name: N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide;N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(N)CNC1CS(=O)(=O)Cc2ccccc21.CCc1ccc2c(c1)C(NCC(N)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CS(=O)(=O)C2
• InChI: InChI=1S/C23H29F2N3O3S.C21H25F2N3O3S/c1-3-15-4-5-17-12-32(30,31)13-23(20(17)8-15)27-11-21(26)22(28-14(2)29)9-16-6-18(24)10-19(25)7-16;1-13(27)26-20(8-14-6-16(22)9-17(23)7-14)19(24)10-25-21-12-30(28,29)11-15-4-2-3-5-18(15)21/h4-8,10,21-23,27H,3,9,11-13,26H2,1-2H3,(H,28,29);2-7,9,19-21,25H,8,10-12,24H2,1H3,(H,26,27)/t21?,22-,23?;19?,20-,21?/m00/s1
• InChIKey: VECVBVQSKSCDAU-LHXAXXIZSA-N
• XLogP: 3.76
• TPSA: 202.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.08
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide;N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide?

The IUPAC name of N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide;N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide (CID 161273420) is N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide;N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide;N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide;N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(N)CNC1CS(=O)(=O)Cc2ccccc21.CCc1ccc2c(c1)C(NCC(N)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CS(=O)(=O)C2.

What is the InChIKey of N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide;N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide?

The InChIKey is VECVBVQSKSCDAU-LHXAXXIZSA-N. The full InChI is InChI=1S/C23H29F2N3O3S.C21H25F2N3O3S/c1-3-15-4-5-17-12-32(30,31)13-23(20(17)8-15)27-11-21(26)22(28-14(2)29)9-16-6-18(24)10-19(25)7-16;1-13(27)26-20(8-14-6-16(22)9-17(23)7-14)19(24)10-25-21-12-30(28,29)11-15-4-2-3-5-18(15)21/h4-8,10,21-23,27H,3,9,11-13,26H2,1-2H3,(H,28,29);2-7,9,19-21,25H,8,10-12,24H2,1H3,(H,26,27)/t21?,22-,23?;19?,20-,21?/m00/s1.

What are the key properties of N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide;N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide?

N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide;N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide has a molecular weight of 903.08 g/mol, XLogP of 3.76, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide;N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-yl]acetamide is sourced from PubChem (CID 161273420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).