propan-2-yl (2S)-6-(ethoxycarbonylamino)-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]hexanoate

C42H53N5O8 — CID 58025292

About propan-2-yl (2S)-6-(ethoxycarbonylamino)-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]hexanoate

propan-2-yl (2S)-6-(ethoxycarbonylamino)-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]hexanoate (PubChem CID 58025292) has the molecular formula C42H53N5O8 and a molecular weight of 755.91 g/mol. Its IUPAC name is propan-2-yl (2S)-6-(ethoxycarbonylamino)-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]hexanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-6-(ethoxycarbonylamino)-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]hexanoate
• PubChem CID: 58025292
• Molecular Formula: C42H53N5O8
• Molecular Weight: 755.91 g/mol
• Exact Mass: 755.39
• IUPAC Name: propan-2-yl (2S)-6-(ethoxycarbonylamino)-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]hexanoate
• SMILES: CCOC(=O)NCCCC[C@H](NC(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3cccn(C)c3=O)CC2)c2ccccc21)C(=O)OC(C)C
• InChI: InChI=1S/C42H53N5O8/c1-5-54-41(53)43-24-12-11-19-35(39(51)55-28(2)3)45-40(52)42(29-14-7-6-8-15-29)23-20-32(31-16-9-10-18-34(31)42)38(50)47-26-21-30(22-27-47)44-36(48)33-17-13-25-46(4)37(33)49/h6-10,13-18,25,28,30,32,35H,5,11-12,19-24,26-27H2,1-4H3,(H,43,53)(H,44,48)(H,45,52)/t32-,35-,42+/m0/s1
• InChIKey: PZKSVMPDFWMVKK-KWHHMGNGSA-N
• XLogP: 4.32
• TPSA: 165.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	755.91
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-6-(ethoxycarbonylamino)-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]hexanoate?

The IUPAC name of propan-2-yl (2S)-6-(ethoxycarbonylamino)-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]hexanoate (CID 58025292) is propan-2-yl (2S)-6-(ethoxycarbonylamino)-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]hexanoate.

What is the SMILES notation for propan-2-yl (2S)-6-(ethoxycarbonylamino)-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]hexanoate?

The canonical SMILES for propan-2-yl (2S)-6-(ethoxycarbonylamino)-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]hexanoate is CCOC(=O)NCCCC[C@H](NC(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3cccn(C)c3=O)CC2)c2ccccc21)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2S)-6-(ethoxycarbonylamino)-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]hexanoate?

The InChIKey is PZKSVMPDFWMVKK-KWHHMGNGSA-N. The full InChI is InChI=1S/C42H53N5O8/c1-5-54-41(53)43-24-12-11-19-35(39(51)55-28(2)3)45-40(52)42(29-14-7-6-8-15-29)23-20-32(31-16-9-10-18-34(31)42)38(50)47-26-21-30(22-27-47)44-36(48)33-17-13-25-46(4)37(33)49/h6-10,13-18,25,28,30,32,35H,5,11-12,19-24,26-27H2,1-4H3,(H,43,53)(H,44,48)(H,45,52)/t32-,35-,42+/m0/s1.

What are the key properties of propan-2-yl (2S)-6-(ethoxycarbonylamino)-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]hexanoate?

propan-2-yl (2S)-6-(ethoxycarbonylamino)-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]hexanoate has a molecular weight of 755.91 g/mol, XLogP of 4.32, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-6-(ethoxycarbonylamino)-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]hexanoate is sourced from PubChem (CID 58025292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).