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

C42H46N4O6 — CID 58025325

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

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 (PubChem CID 58025325) has the molecular formula C42H46N4O6 and a molecular weight of 702.85 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.

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
• PubChem CID: 58025325
• Molecular Formula: C42H46N4O6
• Molecular Weight: 702.85 g/mol
• Exact Mass: 702.34
• 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
• 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
• InChI: InChI=1S/C42H46N4O6/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)/t32-,35+,42+/m0/s1
• InChIKey: ORGRFPWJMAEGQH-KIZROMPSSA-N
• XLogP: 5.17
• TPSA: 126.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.85
LogP ≤ 5	5.17
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?

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 (CID 58025325) 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.

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?

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 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.

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?

The InChIKey is ORGRFPWJMAEGQH-KIZROMPSSA-N. The full InChI is InChI=1S/C42H46N4O6/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)/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?

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 has a molecular weight of 702.85 g/mol, XLogP of 5.17, 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 is sourced from PubChem (CID 58025325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).