N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-yl]propanediamide

C38H62N4O4 — CID 166965635

About N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-yl]propanediamide

N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-yl]propanediamide (PubChem CID 166965635) has the molecular formula C38H62N4O4 and a molecular weight of 638.94 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-yl]propanediamide.

Molecular Properties

• Compound Name: N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-yl]propanediamide
• PubChem CID: 166965635
• Molecular Formula: C38H62N4O4
• Molecular Weight: 638.94 g/mol
• Exact Mass: 638.48
• IUPAC Name: N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-yl]propanediamide
• SMILES: C[C@@H]1CO[C@]23O[C@H]4C[C@H]5[C@@H]6CC[C@@H]7C[C@H](NC(=O)CC(=O)NCCCN8CCN(C)CC8)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@H]4[C@]2(C)C3C1
• InChI: InChI=1S/C38H62N4O4/c1-24-19-31-37(4)34-30(46-38(31,37)45-23-24)21-29-27-8-7-25-20-26(9-11-35(25,2)28(27)10-12-36(29,34)3)40-33(44)22-32(43)39-13-6-14-42-17-15-41(5)16-18-42/h24-31,34H,6-23H2,1-5H3,(H,39,43)(H,40,44)/t24-,25+,26+,27+,28-,29-,30-,31?,34-,35-,36-,37-,38+/m0/s1
• InChIKey: UNCXMLWGTYJYET-GAIDGDGCSA-N
• XLogP: 4.67
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.94
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-yl]propanediamide?

The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-yl]propanediamide (CID 166965635) is N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-yl]propanediamide.

What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-yl]propanediamide?

The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-yl]propanediamide is C[C@@H]1CO[C@]23O[C@H]4C[C@H]5[C@@H]6CC[C@@H]7C[C@H](NC(=O)CC(=O)NCCCN8CCN(C)CC8)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@H]4[C@]2(C)C3C1.

What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-yl]propanediamide?

The InChIKey is UNCXMLWGTYJYET-GAIDGDGCSA-N. The full InChI is InChI=1S/C38H62N4O4/c1-24-19-31-37(4)34-30(46-38(31,37)45-23-24)21-29-27-8-7-25-20-26(9-11-35(25,2)28(27)10-12-36(29,34)3)40-33(44)22-32(43)39-13-6-14-42-17-15-41(5)16-18-42/h24-31,34H,6-23H2,1-5H3,(H,39,43)(H,40,44)/t24-,25+,26+,27+,28-,29-,30-,31?,34-,35-,36-,37-,38+/m0/s1.

What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-yl]propanediamide?

N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-yl]propanediamide has a molecular weight of 638.94 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-yl]propanediamide is sourced from PubChem (CID 166965635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).