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

C42H50N4O6S2 — CID 157447302

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

tert-butyl (2R)-2-[[(1R,4S)-4-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-2-phenylacetate;sulfane (PubChem CID 157447302) has the molecular formula C42H50N4O6S2 and a molecular weight of 771.02 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(1R,4S)-4-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-2-phenylacetate;sulfane.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[(1R,4S)-4-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-2-phenylacetate;sulfane
• PubChem CID: 157447302
• Molecular Formula: C42H50N4O6S2
• Molecular Weight: 771.02 g/mol
• Exact Mass: 770.32
• IUPAC Name: tert-butyl (2R)-2-[[(1R,4S)-4-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-2-phenylacetate;sulfane
• SMILES: Cn1cccc(C(=O)NC2CCN(C(=O)[C@H]3CC[C@@](C(=O)N[C@@H](C(=O)OC(C)(C)C)c4ccccc4)(c4ccccc4)c4ccccc43)CC2)c1=O.S.S
• InChI: InChI=1S/C42H46N4O6.2H2S/c1-41(2,3)52-39(50)35(28-14-7-5-8-15-28)44-40(51)42(29-16-9-6-10-17-29)24-21-32(31-18-11-12-20-34(31)42)38(49)46-26-22-30(23-27-46)43-36(47)33-19-13-25-45(4)37(33)48;;/h5-20,25,30,32,35H,21-24,26-27H2,1-4H3,(H,43,47)(H,44,51);2*1H2/t32-,35+,42+;;/m0../s1
• InChIKey: BSJJTGGONYJCFJ-ZSXCMHQYSA-N
• XLogP: 5.39
• TPSA: 126.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.02
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2R)-2-[[(1R,4S)-4-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-2-phenylacetate;sulfane (CID 157447302) is tert-butyl (2R)-2-[[(1R,4S)-4-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-2-phenylacetate;sulfane.

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

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

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

The InChIKey is BSJJTGGONYJCFJ-ZSXCMHQYSA-N. The full InChI is InChI=1S/C42H46N4O6.2H2S/c1-41(2,3)52-39(50)35(28-14-7-5-8-15-28)44-40(51)42(29-16-9-6-10-17-29)24-21-32(31-18-11-12-20-34(31)42)38(49)46-26-22-30(23-27-46)43-36(47)33-19-13-25-45(4)37(33)48;;/h5-20,25,30,32,35H,21-24,26-27H2,1-4H3,(H,43,47)(H,44,51);2*1H2/t32-,35+,42+;;/m0../s1.

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

tert-butyl (2R)-2-[[(1R,4S)-4-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-2-phenylacetate;sulfane has a molecular weight of 771.02 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[(1R,4S)-4-[4-[(1-methyl-2-oxopyridine-3-carbonyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-2-phenylacetate;sulfane is sourced from PubChem (CID 157447302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).