methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C49H52N8O6 — CID 123362987

About methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 123362987) has the molecular formula C49H52N8O6 and a molecular weight of 849.01 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 123362987
• Molecular Formula: C49H52N8O6
• Molecular Weight: 849.01 g/mol
• Exact Mass: 848.40
• IUPAC Name: methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCCC1c1ncc(-c2ccc(CCc3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C49H52N8O6/c1-62-48(60)54-42(36-12-5-3-6-13-36)46(58)56-28-10-9-16-40(56)44-50-30-38(52-44)34-24-20-32(21-25-34)18-19-33-22-26-35(27-23-33)39-31-51-45(53-39)41-17-11-29-57(41)47(59)43(55-49(61)63-2)37-14-7-4-8-15-37/h3-8,12-15,20-27,30-31,40-43H,9-11,16-19,28-29H2,1-2H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)
• InChIKey: WFAGVLSAHGHSLK-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.01
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 123362987) is methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCCC1c1ncc(-c2ccc(CCc3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is WFAGVLSAHGHSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52N8O6/c1-62-48(60)54-42(36-12-5-3-6-13-36)46(58)56-28-10-9-16-40(56)44-50-30-38(52-44)34-24-20-32(21-25-34)18-19-33-22-26-35(27-23-33)39-31-51-45(53-39)41-17-11-29-57(41)47(59)43(55-49(61)63-2)37-14-7-4-8-15-37/h3-8,12-15,20-27,30-31,40-43H,9-11,16-19,28-29H2,1-2H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61).

What are the key properties of methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 849.01 g/mol, XLogP of 8.16, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 123362987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).