ethyl (2R)-6-(ethoxycarbonylamino)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate

C42H52N4O8 — CID 58025380

About ethyl (2R)-6-(ethoxycarbonylamino)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate

ethyl (2R)-6-(ethoxycarbonylamino)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate (PubChem CID 58025380) has the molecular formula C42H52N4O8 and a molecular weight of 740.90 g/mol. Its IUPAC name is ethyl (2R)-6-(ethoxycarbonylamino)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate.

Molecular Properties

• Compound Name: ethyl (2R)-6-(ethoxycarbonylamino)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate
• PubChem CID: 58025380
• Molecular Formula: C42H52N4O8
• Molecular Weight: 740.90 g/mol
• Exact Mass: 740.38
• IUPAC Name: ethyl (2R)-6-(ethoxycarbonylamino)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)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)c3ccccc3OC)CC2)c2ccccc21)C(=O)OCC
• InChI: InChI=1S/C42H52N4O8/c1-4-53-39(49)35(20-13-14-26-43-41(51)54-5-2)45-40(50)42(29-15-7-6-8-16-29)25-22-32(31-17-9-11-19-34(31)42)38(48)46-27-23-30(24-28-46)44-37(47)33-18-10-12-21-36(33)52-3/h6-12,15-19,21,30,32,35H,4-5,13-14,20,22-28H2,1-3H3,(H,43,51)(H,44,47)(H,45,50)/t32-,35+,42+/m0/s1
• InChIKey: VVBBRYUVFYSMNF-KIZROMPSSA-N
• XLogP: 5.24
• TPSA: 152.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.90
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-6-(ethoxycarbonylamino)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate?

The IUPAC name of ethyl (2R)-6-(ethoxycarbonylamino)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate (CID 58025380) is ethyl (2R)-6-(ethoxycarbonylamino)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate.

What is the SMILES notation for ethyl (2R)-6-(ethoxycarbonylamino)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate?

The canonical SMILES for ethyl (2R)-6-(ethoxycarbonylamino)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)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)c3ccccc3OC)CC2)c2ccccc21)C(=O)OCC.

What is the InChIKey of ethyl (2R)-6-(ethoxycarbonylamino)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate?

The InChIKey is VVBBRYUVFYSMNF-KIZROMPSSA-N. The full InChI is InChI=1S/C42H52N4O8/c1-4-53-39(49)35(20-13-14-26-43-41(51)54-5-2)45-40(50)42(29-15-7-6-8-16-29)25-22-32(31-17-9-11-19-34(31)42)38(48)46-27-23-30(24-28-46)44-37(47)33-18-10-12-21-36(33)52-3/h6-12,15-19,21,30,32,35H,4-5,13-14,20,22-28H2,1-3H3,(H,43,51)(H,44,47)(H,45,50)/t32-,35+,42+/m0/s1.

What are the key properties of ethyl (2R)-6-(ethoxycarbonylamino)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate?

ethyl (2R)-6-(ethoxycarbonylamino)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate has a molecular weight of 740.90 g/mol, XLogP of 5.24, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-6-(ethoxycarbonylamino)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate is sourced from PubChem (CID 58025380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).