ethyl (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

C40H42N4O6 — CID 58025321

About ethyl (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

ethyl (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 58025321) has the molecular formula C40H42N4O6 and a molecular weight of 674.80 g/mol. Its IUPAC name is ethyl (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: ethyl (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: 58025321
• Molecular Formula: C40H42N4O6
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.31
• IUPAC Name: ethyl (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: CCOC(=O)[C@H](NC(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3cccn(C)c3=O)CC2)c2ccccc21)c1ccccc1
• InChI: InChI=1S/C40H42N4O6/c1-3-50-38(48)34(27-13-6-4-7-14-27)42-39(49)40(28-15-8-5-9-16-28)23-20-31(30-17-10-11-19-33(30)40)37(47)44-25-21-29(22-26-44)41-35(45)32-18-12-24-43(2)36(32)46/h4-19,24,29,31,34H,3,20-23,25-26H2,1-2H3,(H,41,45)(H,42,49)/t31-,34+,40+/m0/s1
• InChIKey: VGORGEPCEVKVSE-BCFHSFSSSA-N
• XLogP: 4.39
• TPSA: 126.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.80
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (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 ethyl (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 58025321) is ethyl (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 ethyl (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 ethyl (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 CCOC(=O)[C@H](NC(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3cccn(C)c3=O)CC2)c2ccccc21)c1ccccc1.

What is the InChIKey of ethyl (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 VGORGEPCEVKVSE-BCFHSFSSSA-N. The full InChI is InChI=1S/C40H42N4O6/c1-3-50-38(48)34(27-13-6-4-7-14-27)42-39(49)40(28-15-8-5-9-16-28)23-20-31(30-17-10-11-19-33(30)40)37(47)44-25-21-29(22-26-44)41-35(45)32-18-12-24-43(2)36(32)46/h4-19,24,29,31,34H,3,20-23,25-26H2,1-2H3,(H,41,45)(H,42,49)/t31-,34+,40+/m0/s1.

What are the key properties of ethyl (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?

ethyl (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 674.80 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (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 58025321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).