N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide

C26H34F2N2O3S — CID 87644447

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide (PubChem CID 87644447) has the molecular formula C26H34F2N2O3S and a molecular weight of 492.63 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide
• PubChem CID: 87644447
• Molecular Formula: C26H34F2N2O3S
• Molecular Weight: 492.63 g/mol
• Exact Mass: 492.23
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](S)CNC1COC(C)(C)c2ccc(OC(C)C)cc21
• InChI: InChI=1S/C26H34F2N2O3S/c1-15(2)33-20-6-7-22-21(12-20)24(14-32-26(22,4)5)29-13-25(34)23(30-16(3)31)10-17-8-18(27)11-19(28)9-17/h6-9,11-12,15,23-25,29,34H,10,13-14H2,1-5H3,(H,30,31)/t23-,24?,25-/m0/s1
• InChIKey: CZGCAUKTXSBZAI-PFIFLBKHSA-N
• XLogP: 4.69
• TPSA: 59.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.63
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide (CID 87644447) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](S)CNC1COC(C)(C)c2ccc(OC(C)C)cc21.

What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide?

The InChIKey is CZGCAUKTXSBZAI-PFIFLBKHSA-N. The full InChI is InChI=1S/C26H34F2N2O3S/c1-15(2)33-20-6-7-22-21(12-20)24(14-32-26(22,4)5)29-13-25(34)23(30-16(3)31)10-17-8-18(27)11-19(28)9-17/h6-9,11-12,15,23-25,29,34H,10,13-14H2,1-5H3,(H,30,31)/t23-,24?,25-/m0/s1.

What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide?

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide has a molecular weight of 492.63 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide is sourced from PubChem (CID 87644447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).