methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate

C33H34ClNO5 — CID 67097732

About methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate

methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate (PubChem CID 67097732) has the molecular formula C33H34ClNO5 and a molecular weight of 560.09 g/mol. Its IUPAC name is methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate
• PubChem CID: 67097732
• Molecular Formula: C33H34ClNO5
• Molecular Weight: 560.09 g/mol
• Exact Mass: 559.21
• IUPAC Name: methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate
• SMILES: COC(=O)c1ccc2cc(-c3ccc(CCN(C[C@@H](O)c4cccc(Cl)c4)C(=O)OC(C)(C)C)cc3)ccc2c1
• InChI: InChI=1S/C33H34ClNO5/c1-33(2,3)40-32(38)35(21-30(36)27-6-5-7-29(34)20-27)17-16-22-8-10-23(11-9-22)24-12-13-26-19-28(31(37)39-4)15-14-25(26)18-24/h5-15,18-20,30,36H,16-17,21H2,1-4H3/t30-/m1/s1
• InChIKey: PBLGSBVJUDYDIE-SSEXGKCCSA-N
• XLogP: 7.46
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.09
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate?

The IUPAC name of methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate (CID 67097732) is methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate.

What is the SMILES notation for methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate?

The canonical SMILES for methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate is COC(=O)c1ccc2cc(-c3ccc(CCN(C[C@@H](O)c4cccc(Cl)c4)C(=O)OC(C)(C)C)cc3)ccc2c1.

What is the InChIKey of methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate?

The InChIKey is PBLGSBVJUDYDIE-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H34ClNO5/c1-33(2,3)40-32(38)35(21-30(36)27-6-5-7-29(34)20-27)17-16-22-8-10-23(11-9-22)24-12-13-26-19-28(31(37)39-4)15-14-25(26)18-24/h5-15,18-20,30,36H,16-17,21H2,1-4H3/t30-/m1/s1.

What are the key properties of methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate?

methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate has a molecular weight of 560.09 g/mol, XLogP of 7.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 67097732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).