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

C46H48N8O6 — CID 146518474

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

propan-2-yl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)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 146518474) has the molecular formula C46H48N8O6 and a molecular weight of 808.94 g/mol. Its IUPAC name is propan-2-yl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)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: propan-2-yl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)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: 146518474
• Molecular Formula: C46H48N8O6
• Molecular Weight: 808.94 g/mol
• Exact Mass: 808.37
• IUPAC Name: propan-2-yl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)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)NCC(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC(C)C)c6ccccc6)[nH]5)cc4)ccc3c2)[nH]1
• InChI: InChI=1S/C46H48N8O6/c1-28(2)60-46(58)52-41(31-9-5-4-6-10-31)44(56)54-22-8-12-39(54)43-47-25-36(50-43)30-15-13-29(14-16-30)32-17-18-34-24-35(20-19-33(34)23-32)37-26-48-42(51-37)38-11-7-21-53(38)40(55)27-49-45(57)59-3/h4-6,9-10,13-20,23-26,28,38-39,41H,7-8,11-12,21-22,27H2,1-3H3,(H,47,50)(H,48,51)(H,49,57)(H,52,58)/t38-,39-,41+/m0/s1
• InChIKey: DCCRLYMDIHWGBZ-AQVMEVBTSA-N
• XLogP: 7.85
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.94
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)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 propan-2-yl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)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 146518474) is propan-2-yl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)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 propan-2-yl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)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 propan-2-yl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)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)NCC(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC(C)C)c6ccccc6)[nH]5)cc4)ccc3c2)[nH]1.

What is the InChIKey of propan-2-yl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)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 DCCRLYMDIHWGBZ-AQVMEVBTSA-N. The full InChI is InChI=1S/C46H48N8O6/c1-28(2)60-46(58)52-41(31-9-5-4-6-10-31)44(56)54-22-8-12-39(54)43-47-25-36(50-43)30-15-13-29(14-16-30)32-17-18-34-24-35(20-19-33(34)23-32)37-26-48-42(51-37)38-11-7-21-53(38)40(55)27-49-45(57)59-3/h4-6,9-10,13-20,23-26,28,38-39,41H,7-8,11-12,21-22,27H2,1-3H3,(H,47,50)(H,48,51)(H,49,57)(H,52,58)/t38-,39-,41+/m0/s1.

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

propan-2-yl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)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 808.94 g/mol, XLogP of 7.85, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)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 146518474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).