tert-butyl (2S,4R)-1-[(1R,4S)-4-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;sulfane

C43H58N4O7S2 — CID 159779194

About tert-butyl (2S,4R)-1-[(1R,4S)-4-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;sulfane

tert-butyl (2S,4R)-1-[(1R,4S)-4-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;sulfane (PubChem CID 159779194) has the molecular formula C43H58N4O7S2 and a molecular weight of 807.09 g/mol. Its IUPAC name is tert-butyl (2S,4R)-1-[(1R,4S)-4-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;sulfane.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-1-[(1R,4S)-4-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;sulfane
• PubChem CID: 159779194
• Molecular Formula: C43H58N4O7S2
• Molecular Weight: 807.09 g/mol
• Exact Mass: 806.37
• IUPAC Name: tert-butyl (2S,4R)-1-[(1R,4S)-4-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;sulfane
• SMILES: Cn1cccc(C(=O)NC2CCN(C(=O)[C@H]3CC[C@@](C(=O)N4C[C@H](OC(C)(C)C)C[C@H]4C(=O)OC(C)(C)C)(c4ccccc4)c4ccccc43)CC2)c1=O.S.S
• InChI: InChI=1S/C43H54N4O7.2H2S/c1-41(2,3)53-30-26-35(39(51)54-42(4,5)6)47(27-30)40(52)43(28-14-9-8-10-15-28)22-19-32(31-16-11-12-18-34(31)43)38(50)46-24-20-29(21-25-46)44-36(48)33-17-13-23-45(7)37(33)49;;/h8-18,23,29-30,32,35H,19-22,24-27H2,1-7H3,(H,44,48);2*1H2/t30-,32+,35+,43-;;/m1../s1
• InChIKey: NHDHFSXXKMGBNN-CUFINNLMSA-N
• XLogP: 5.32
• TPSA: 127.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.09
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-1-[(1R,4S)-4-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;sulfane?

The IUPAC name of tert-butyl (2S,4R)-1-[(1R,4S)-4-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;sulfane (CID 159779194) is tert-butyl (2S,4R)-1-[(1R,4S)-4-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;sulfane.

What is the SMILES notation for tert-butyl (2S,4R)-1-[(1R,4S)-4-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;sulfane?

The canonical SMILES for tert-butyl (2S,4R)-1-[(1R,4S)-4-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;sulfane is Cn1cccc(C(=O)NC2CCN(C(=O)[C@H]3CC[C@@](C(=O)N4C[C@H](OC(C)(C)C)C[C@H]4C(=O)OC(C)(C)C)(c4ccccc4)c4ccccc43)CC2)c1=O.S.S.

What is the InChIKey of tert-butyl (2S,4R)-1-[(1R,4S)-4-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;sulfane?

The InChIKey is NHDHFSXXKMGBNN-CUFINNLMSA-N. The full InChI is InChI=1S/C43H54N4O7.2H2S/c1-41(2,3)53-30-26-35(39(51)54-42(4,5)6)47(27-30)40(52)43(28-14-9-8-10-15-28)22-19-32(31-16-11-12-18-34(31)43)38(50)46-24-20-29(21-25-46)44-36(48)33-17-13-23-45(7)37(33)49;;/h8-18,23,29-30,32,35H,19-22,24-27H2,1-7H3,(H,44,48);2*1H2/t30-,32+,35+,43-;;/m1../s1.

What are the key properties of tert-butyl (2S,4R)-1-[(1R,4S)-4-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;sulfane?

tert-butyl (2S,4R)-1-[(1R,4S)-4-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;sulfane has a molecular weight of 807.09 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-1-[(1R,4S)-4-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate;sulfane is sourced from PubChem (CID 159779194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).