methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C39H45N7O5 — CID 134422047

About methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 134422047) has the molecular formula C39H45N7O5 and a molecular weight of 691.83 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 134422047
• Molecular Formula: C39H45N7O5
• Molecular Weight: 691.83 g/mol
• Exact Mass: 691.35
• IUPAC Name: methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NCC(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6[C@H](O)OC(C)(C)C)[nH]5)cc4)ccc3c2)[nH]1
• InChI: InChI=1S/C39H45N7O5/c1-39(2,3)51-38(49)46-18-6-8-33(46)36-40-21-30(43-36)25-11-9-24(10-12-25)26-13-14-28-20-29(16-15-27(28)19-26)31-22-41-35(44-31)32-7-5-17-45(32)34(47)23-42-37(48)50-4/h9-16,19-22,32-33,38,49H,5-8,17-18,23H2,1-4H3,(H,40,43)(H,41,44)(H,42,48)/t32-,33-,38+/m0/s1
• InChIKey: UONYSYQXCQVTLJ-GBWKFYOGSA-N
• XLogP: 6.53
• TPSA: 148.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.83
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 134422047) is methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6[C@H](O)OC(C)(C)C)[nH]5)cc4)ccc3c2)[nH]1.

What is the InChIKey of methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is UONYSYQXCQVTLJ-GBWKFYOGSA-N. The full InChI is InChI=1S/C39H45N7O5/c1-39(2,3)51-38(49)46-18-6-8-33(46)36-40-21-30(43-36)25-11-9-24(10-12-25)26-13-14-28-20-29(16-15-27(28)19-26)31-22-41-35(44-31)32-7-5-17-45(32)34(47)23-42-37(48)50-4/h9-16,19-22,32-33,38,49H,5-8,17-18,23H2,1-4H3,(H,40,43)(H,41,44)(H,42,48)/t32-,33-,38+/m0/s1.

What are the key properties of methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 691.83 g/mol, XLogP of 6.53, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 134422047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).