propan-2-yl 3-[[(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

C36H42N4O6 — CID 58025399

About propan-2-yl 3-[[(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

propan-2-yl 3-[[(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 58025399) has the molecular formula C36H42N4O6 and a molecular weight of 626.75 g/mol. Its IUPAC name is propan-2-yl 3-[[(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: propan-2-yl 3-[[(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: 58025399
• Molecular Formula: C36H42N4O6
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.31
• IUPAC Name: propan-2-yl 3-[[(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: CC(C)OC(=O)CCNC(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3cccn(C)c3=O)CC2)c2ccccc21
• InChI: InChI=1S/C36H42N4O6/c1-24(2)46-31(41)16-20-37-35(45)36(25-10-5-4-6-11-25)19-15-28(27-12-7-8-14-30(27)36)34(44)40-22-17-26(18-23-40)38-32(42)29-13-9-21-39(3)33(29)43/h4-14,21,24,26,28H,15-20,22-23H2,1-3H3,(H,37,45)(H,38,42)/t28-,36+/m0/s1
• InChIKey: JXTFBLDGZQWERV-CZZIKKGSSA-N
• XLogP: 3.43
• TPSA: 126.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[(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 propan-2-yl 3-[[(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 58025399) is propan-2-yl 3-[[(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 propan-2-yl 3-[[(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 propan-2-yl 3-[[(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 CC(C)OC(=O)CCNC(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3cccn(C)c3=O)CC2)c2ccccc21.

What is the InChIKey of propan-2-yl 3-[[(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 JXTFBLDGZQWERV-CZZIKKGSSA-N. The full InChI is InChI=1S/C36H42N4O6/c1-24(2)46-31(41)16-20-37-35(45)36(25-10-5-4-6-11-25)19-15-28(27-12-7-8-14-30(27)36)34(44)40-22-17-26(18-23-40)38-32(42)29-13-9-21-39(3)33(29)43/h4-14,21,24,26,28H,15-20,22-23H2,1-3H3,(H,37,45)(H,38,42)/t28-,36+/m0/s1.

What are the key properties of propan-2-yl 3-[[(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?

propan-2-yl 3-[[(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 626.75 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[[(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 58025399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).