oxan-4-yl N-[2-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C53H58N8O8 — CID 123542066

About oxan-4-yl N-[2-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

oxan-4-yl N-[2-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 123542066) has the molecular formula C53H58N8O8 and a molecular weight of 935.10 g/mol. Its IUPAC name is oxan-4-yl N-[2-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: oxan-4-yl N-[2-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 123542066
• Molecular Formula: C53H58N8O8
• Molecular Weight: 935.10 g/mol
• Exact Mass: 934.44
• IUPAC Name: oxan-4-yl N-[2-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC6CCOCC6)c6ccccc6)[nH]5)cc4)ccc3c2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C53H58N8O8/c1-66-52(64)58-47(36-19-25-67-26-20-36)51(63)61-24-6-10-45(61)49-55-32-43(57-49)40-18-17-38-29-37(15-16-39(38)30-40)33-11-13-34(14-12-33)42-31-54-48(56-42)44-9-5-23-60(44)50(62)46(35-7-3-2-4-8-35)59-53(65)69-41-21-27-68-28-22-41/h2-4,7-8,11-18,29-32,36,41,44-47H,5-6,9-10,19-28H2,1H3,(H,54,56)(H,55,57)(H,58,64)(H,59,65)
• InChIKey: LINXRLWSFIZODT-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.10
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl N-[2-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of oxan-4-yl N-[2-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 123542066) is oxan-4-yl N-[2-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for oxan-4-yl N-[2-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for oxan-4-yl N-[2-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC6CCOCC6)c6ccccc6)[nH]5)cc4)ccc3c2)[nH]1)C1CCOCC1.

What is the InChIKey of oxan-4-yl N-[2-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is LINXRLWSFIZODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58N8O8/c1-66-52(64)58-47(36-19-25-67-26-20-36)51(63)61-24-6-10-45(61)49-55-32-43(57-49)40-18-17-38-29-37(15-16-39(38)30-40)33-11-13-34(14-12-33)42-31-54-48(56-42)44-9-5-23-60(44)50(62)46(35-7-3-2-4-8-35)59-53(65)69-41-21-27-68-28-22-41/h2-4,7-8,11-18,29-32,36,41,44-47H,5-6,9-10,19-28H2,1H3,(H,54,56)(H,55,57)(H,58,64)(H,59,65).

What are the key properties of oxan-4-yl N-[2-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

oxan-4-yl N-[2-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 935.10 g/mol, XLogP of 8.41, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-yl N-[2-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 123542066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).