1-[2-(diethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[1-(4-ethyl-2-methyl-2-phenylheptanoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-3,4-difluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide

C58H70F2N6O4 — CID 91171589

About 1-[2-(diethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[1-(4-ethyl-2-methyl-2-phenylheptanoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-3,4-difluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide

1-[2-(diethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[1-(4-ethyl-2-methyl-2-phenylheptanoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-3,4-difluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 91171589) has the molecular formula C58H70F2N6O4 and a molecular weight of 953.23 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[1-(4-ethyl-2-methyl-2-phenylheptanoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-3,4-difluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[1-(4-ethyl-2-methyl-2-phenylheptanoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-3,4-difluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 91171589
• Molecular Formula: C58H70F2N6O4
• Molecular Weight: 953.23 g/mol
• Exact Mass: 952.54
• IUPAC Name: 1-[2-(diethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[1-(4-ethyl-2-methyl-2-phenylheptanoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-3,4-difluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: CCCC(CC)CC(C)(C(=O)N1CCCC1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)C3CCCN3C(=O)C(c3ccccc3)N(CC)CC)cc2)c2ccc(F)c(F)c2)cc1)c1ccccc1
• InChI: InChI=1S/C58H70F2N6O4/c1-6-18-41(7-2)38-58(5,45-21-14-11-15-22-45)57(70)66-36-17-24-52(66)55(68)62-47-31-27-43(28-32-47)40-64(48-33-34-49(59)50(60)37-48)39-42-25-29-46(30-26-42)61-54(67)51-23-16-35-65(51)56(69)53(63(8-3)9-4)44-19-12-10-13-20-44/h10-15,19-22,25-34,37,41,51-53H,6-9,16-18,23-24,35-36,38-40H2,1-5H3,(H,61,67)(H,62,68)
• InChIKey: PEHWPFBLLBVNIR-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 105.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.23
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[1-(4-ethyl-2-methyl-2-phenylheptanoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-3,4-difluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-(diethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[1-(4-ethyl-2-methyl-2-phenylheptanoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-3,4-difluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide (CID 91171589) is 1-[2-(diethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[1-(4-ethyl-2-methyl-2-phenylheptanoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-3,4-difluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-(diethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[1-(4-ethyl-2-methyl-2-phenylheptanoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-3,4-difluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-(diethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[1-(4-ethyl-2-methyl-2-phenylheptanoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-3,4-difluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide is CCCC(CC)CC(C)(C(=O)N1CCCC1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)C3CCCN3C(=O)C(c3ccccc3)N(CC)CC)cc2)c2ccc(F)c(F)c2)cc1)c1ccccc1.

What is the InChIKey of 1-[2-(diethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[1-(4-ethyl-2-methyl-2-phenylheptanoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-3,4-difluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is PEHWPFBLLBVNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70F2N6O4/c1-6-18-41(7-2)38-58(5,45-21-14-11-15-22-45)57(70)66-36-17-24-52(66)55(68)62-47-31-27-43(28-32-47)40-64(48-33-34-49(59)50(60)37-48)39-42-25-29-46(30-26-42)61-54(67)51-23-16-35-65(51)56(69)53(63(8-3)9-4)44-19-12-10-13-20-44/h10-15,19-22,25-34,37,41,51-53H,6-9,16-18,23-24,35-36,38-40H2,1-5H3,(H,61,67)(H,62,68).

What are the key properties of 1-[2-(diethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[1-(4-ethyl-2-methyl-2-phenylheptanoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-3,4-difluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide?

1-[2-(diethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[1-(4-ethyl-2-methyl-2-phenylheptanoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-3,4-difluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 953.23 g/mol, XLogP of 11.29, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[1-(4-ethyl-2-methyl-2-phenylheptanoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-3,4-difluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91171589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).