N-[2-[2-[5-[4-[4-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide

C48H53F2N9O4 — CID 76789067

About N-[2-[2-[5-[4-[4-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide

N-[2-[2-[5-[4-[4-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide (PubChem CID 76789067) has the molecular formula C48H53F2N9O4 and a molecular weight of 858.01 g/mol. Its IUPAC name is N-[2-[2-[5-[4-[4-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[5-[4-[4-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide
• PubChem CID: 76789067
• Molecular Formula: C48H53F2N9O4
• Molecular Weight: 858.01 g/mol
• Exact Mass: 857.42
• IUPAC Name: N-[2-[2-[5-[4-[4-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide
• SMILES: CC(c1ncc(C2CCN(c3c(F)cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)C5CC5)c5ccccc5)[nH]4)cc3F)CC2)[nH]1)N(C)C(=O)C(NC(=O)C1CC1)c1ccccc1
• InChI: InChI=1S/C48H53F2N9O4/c1-28(57(2)47(62)40(30-10-5-3-6-11-30)55-45(60)32-15-16-32)43-51-26-37(53-43)29-19-22-58(23-20-29)42-35(49)24-34(25-36(42)50)38-27-52-44(54-38)39-14-9-21-59(39)48(63)41(31-12-7-4-8-13-31)56-46(61)33-17-18-33/h3-8,10-13,24-29,32-33,39-41H,9,14-23H2,1-2H3,(H,51,53)(H,52,54)(H,55,60)(H,56,61)
• InChIKey: RTIGBQRZOQAAJS-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 159.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.01
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-[4-[4-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide?

The IUPAC name of N-[2-[2-[5-[4-[4-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide (CID 76789067) is N-[2-[2-[5-[4-[4-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[2-[2-[5-[4-[4-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide?

The canonical SMILES for N-[2-[2-[5-[4-[4-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide is CC(c1ncc(C2CCN(c3c(F)cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)C5CC5)c5ccccc5)[nH]4)cc3F)CC2)[nH]1)N(C)C(=O)C(NC(=O)C1CC1)c1ccccc1.

What is the InChIKey of N-[2-[2-[5-[4-[4-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide?

The InChIKey is RTIGBQRZOQAAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53F2N9O4/c1-28(57(2)47(62)40(30-10-5-3-6-11-30)55-45(60)32-15-16-32)43-51-26-37(53-43)29-19-22-58(23-20-29)42-35(49)24-34(25-36(42)50)38-27-52-44(54-38)39-14-9-21-59(39)48(63)41(31-12-7-4-8-13-31)56-46(61)33-17-18-33/h3-8,10-13,24-29,32-33,39-41H,9,14-23H2,1-2H3,(H,51,53)(H,52,54)(H,55,60)(H,56,61).

What are the key properties of N-[2-[2-[5-[4-[4-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide?

N-[2-[2-[5-[4-[4-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide has a molecular weight of 858.01 g/mol, XLogP of 7.18, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[5-[4-[4-[2-[1-[[2-(cyclopropanecarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]-3,5-difluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide is sourced from PubChem (CID 76789067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).