(2S)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

C38H45N3O7 — CID 58025569

About (2S)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

(2S)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 58025569) has the molecular formula C38H45N3O7 and a molecular weight of 655.79 g/mol. Its IUPAC name is (2S)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
• PubChem CID: 58025569
• Molecular Formula: C38H45N3O7
• Molecular Weight: 655.79 g/mol
• Exact Mass: 655.33
• IUPAC Name: (2S)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
• SMILES: COc1ccccc1C(=O)NC1CCN(C(=O)[C@H]2CC[C@@](C(=O)N[C@@H](COC(C)(C)C)C(=O)O)(c3ccccc3)c3ccccc32)CC1
• InChI: InChI=1S/C38H45N3O7/c1-37(2,3)48-24-31(35(44)45)40-36(46)38(25-12-6-5-7-13-25)21-18-28(27-14-8-10-16-30(27)38)34(43)41-22-19-26(20-23-41)39-33(42)29-15-9-11-17-32(29)47-4/h5-17,26,28,31H,18-24H2,1-4H3,(H,39,42)(H,40,46)(H,44,45)/t28-,31-,38+/m0/s1
• InChIKey: INDAPTRLQDDFJW-DAZZFBDNSA-N
• XLogP: 4.66
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.79
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?

The IUPAC name of (2S)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 58025569) is (2S)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

What is the SMILES notation for (2S)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?

The canonical SMILES for (2S)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is COc1ccccc1C(=O)NC1CCN(C(=O)[C@H]2CC[C@@](C(=O)N[C@@H](COC(C)(C)C)C(=O)O)(c3ccccc3)c3ccccc32)CC1.

What is the InChIKey of (2S)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?

The InChIKey is INDAPTRLQDDFJW-DAZZFBDNSA-N. The full InChI is InChI=1S/C38H45N3O7/c1-37(2,3)48-24-31(35(44)45)40-36(46)38(25-12-6-5-7-13-25)21-18-28(27-14-8-10-16-30(27)38)34(43)41-22-19-26(20-23-41)39-33(42)29-15-9-11-17-32(29)47-4/h5-17,26,28,31H,18-24H2,1-4H3,(H,39,42)(H,40,46)(H,44,45)/t28-,31-,38+/m0/s1.

What are the key properties of (2S)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?

(2S)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 655.79 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 58025569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).