ethyl (2S)-3-hydroxy-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]propanoate

C35H40N4O7 — CID 58025578

About ethyl (2S)-3-hydroxy-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]propanoate

ethyl (2S)-3-hydroxy-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]propanoate (PubChem CID 58025578) has the molecular formula C35H40N4O7 and a molecular weight of 628.73 g/mol. Its IUPAC name is ethyl (2S)-3-hydroxy-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]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-3-hydroxy-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]propanoate
• PubChem CID: 58025578
• Molecular Formula: C35H40N4O7
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.29
• IUPAC Name: ethyl (2S)-3-hydroxy-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]propanoate
• SMILES: CCOC(=O)[C@H](CO)NC(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3cccn(C)c3=O)CC2)c2ccccc21
• InChI: InChI=1S/C35H40N4O7/c1-3-46-33(44)29(22-40)37-34(45)35(23-10-5-4-6-11-23)18-15-26(25-12-7-8-14-28(25)35)32(43)39-20-16-24(17-21-39)36-30(41)27-13-9-19-38(2)31(27)42/h4-14,19,24,26,29,40H,3,15-18,20-22H2,1-2H3,(H,36,41)(H,37,45)/t26-,29-,35+/m0/s1
• InChIKey: CTFKEMPYVSTUPU-UNYDYDTMSA-N
• XLogP: 2.01
• TPSA: 147.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-hydroxy-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]propanoate?

The IUPAC name of ethyl (2S)-3-hydroxy-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]propanoate (CID 58025578) is ethyl (2S)-3-hydroxy-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]propanoate.

What is the SMILES notation for ethyl (2S)-3-hydroxy-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]propanoate?

The canonical SMILES for ethyl (2S)-3-hydroxy-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]propanoate is CCOC(=O)[C@H](CO)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 (2S)-3-hydroxy-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]propanoate?

The InChIKey is CTFKEMPYVSTUPU-UNYDYDTMSA-N. The full InChI is InChI=1S/C35H40N4O7/c1-3-46-33(44)29(22-40)37-34(45)35(23-10-5-4-6-11-23)18-15-26(25-12-7-8-14-28(25)35)32(43)39-20-16-24(17-21-39)36-30(41)27-13-9-19-38(2)31(27)42/h4-14,19,24,26,29,40H,3,15-18,20-22H2,1-2H3,(H,36,41)(H,37,45)/t26-,29-,35+/m0/s1.

What are the key properties of ethyl (2S)-3-hydroxy-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]propanoate?

ethyl (2S)-3-hydroxy-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]propanoate has a molecular weight of 628.73 g/mol, XLogP of 2.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-3-hydroxy-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]propanoate is sourced from PubChem (CID 58025578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).