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]-3-phenylpropanoate

C41H44N4O6 — CID 58025441

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]-3-phenylpropanoate

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]-3-phenylpropanoate (PubChem CID 58025441) has the molecular formula C41H44N4O6 and a molecular weight of 688.83 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]-3-phenylpropanoate.

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]-3-phenylpropanoate
• PubChem CID: 58025441
• Molecular Formula: C41H44N4O6
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.33
• 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]-3-phenylpropanoate
• SMILES: CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3cccn(C)c3=O)CC2)c2ccccc21
• InChI: InChI=1S/C41H44N4O6/c1-3-51-39(49)35(27-28-13-6-4-7-14-28)43-40(50)41(29-15-8-5-9-16-29)23-20-32(31-17-10-11-19-34(31)41)38(48)45-25-21-30(22-26-45)42-36(46)33-18-12-24-44(2)37(33)47/h4-19,24,30,32,35H,3,20-23,25-27H2,1-2H3,(H,42,46)(H,43,50)/t32-,35+,41+/m0/s1
• InChIKey: BZJHGFKBXQZLSN-VRLZVTQISA-N
• XLogP: 4.26
• TPSA: 126.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	4.26
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]-3-phenylpropanoate?

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]-3-phenylpropanoate (CID 58025441) 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]-3-phenylpropanoate.

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]-3-phenylpropanoate?

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]-3-phenylpropanoate is CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3cccn(C)c3=O)CC2)c2ccccc21.

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]-3-phenylpropanoate?

The InChIKey is BZJHGFKBXQZLSN-VRLZVTQISA-N. The full InChI is InChI=1S/C41H44N4O6/c1-3-51-39(49)35(27-28-13-6-4-7-14-28)43-40(50)41(29-15-8-5-9-16-29)23-20-32(31-17-10-11-19-34(31)41)38(48)45-25-21-30(22-26-45)42-36(46)33-18-12-24-44(2)37(33)47/h4-19,24,30,32,35H,3,20-23,25-27H2,1-2H3,(H,42,46)(H,43,50)/t32-,35+,41+/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]-3-phenylpropanoate?

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]-3-phenylpropanoate has a molecular weight of 688.83 g/mol, XLogP of 4.26, 10 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]-3-phenylpropanoate is sourced from PubChem (CID 58025441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).