N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-[3-(3-imidazol-1-ylpropylamino)propanoylamino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide

C41H45FN8O5 — CID 58744631

About N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-[3-(3-imidazol-1-ylpropylamino)propanoylamino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide

N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-[3-(3-imidazol-1-ylpropylamino)propanoylamino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide (PubChem CID 58744631) has the molecular formula C41H45FN8O5 and a molecular weight of 748.86 g/mol. Its IUPAC name is N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-[3-(3-imidazol-1-ylpropylamino)propanoylamino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide.

Molecular Properties

• Compound Name: N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-[3-(3-imidazol-1-ylpropylamino)propanoylamino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
• PubChem CID: 58744631
• Molecular Formula: C41H45FN8O5
• Molecular Weight: 748.86 g/mol
• Exact Mass: 748.35
• IUPAC Name: N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-[3-(3-imidazol-1-ylpropylamino)propanoylamino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
• SMILES: CN(C)CCCCNC(=O)c1cn2c3c(c(N4CC[C@@H](NC(=O)CCNCCCn5ccnc5)C4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
• InChI: InChI=1S/C41H45FN8O5/c1-47(2)16-6-5-13-45-41(53)30-24-50-32-22-34-28(27-8-3-4-9-33(27)54-34)21-35(32)55-40-37(50)29(39(30)52)20-31(42)38(40)49-18-11-26(23-49)46-36(51)10-14-43-12-7-17-48-19-15-44-25-48/h3-4,8-9,15,19-22,24-26,43H,5-7,10-14,16-18,23H2,1-2H3,(H,45,53)(H,46,51)/t26-/m1/s1
• InChIKey: RLPSHCXCAABRCM-AREMUKBSSA-N
• XLogP: 5.17
• TPSA: 138.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.86
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-[3-(3-imidazol-1-ylpropylamino)propanoylamino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?

The IUPAC name of N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-[3-(3-imidazol-1-ylpropylamino)propanoylamino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide (CID 58744631) is N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-[3-(3-imidazol-1-ylpropylamino)propanoylamino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide.

What is the SMILES notation for N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-[3-(3-imidazol-1-ylpropylamino)propanoylamino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?

The canonical SMILES for N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-[3-(3-imidazol-1-ylpropylamino)propanoylamino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide is CN(C)CCCCNC(=O)c1cn2c3c(c(N4CC[C@@H](NC(=O)CCNCCCn5ccnc5)C4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13.

What is the InChIKey of N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-[3-(3-imidazol-1-ylpropylamino)propanoylamino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?

The InChIKey is RLPSHCXCAABRCM-AREMUKBSSA-N. The full InChI is InChI=1S/C41H45FN8O5/c1-47(2)16-6-5-13-45-41(53)30-24-50-32-22-34-28(27-8-3-4-9-33(27)54-34)21-35(32)55-40-37(50)29(39(30)52)20-31(42)38(40)49-18-11-26(23-49)46-36(51)10-14-43-12-7-17-48-19-15-44-25-48/h3-4,8-9,15,19-22,24-26,43H,5-7,10-14,16-18,23H2,1-2H3,(H,45,53)(H,46,51)/t26-/m1/s1.

What are the key properties of N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-[3-(3-imidazol-1-ylpropylamino)propanoylamino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?

N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-[3-(3-imidazol-1-ylpropylamino)propanoylamino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide has a molecular weight of 748.86 g/mol, XLogP of 5.17, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)butyl]-18-fluoro-17-[(3R)-3-[3-(3-imidazol-1-ylpropylamino)propanoylamino]pyrrolidin-1-yl]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide is sourced from PubChem (CID 58744631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).