(11S,17S)-14-(4-aminobutyl)-17-(3-aminopropyl)-11-(1H-indol-3-ylmethyl)-3,12-dimethyl-9,12,15,18-tetrazatricyclo[18.3.1.02,7]tetracosa-1(23),2,4,6,20(24),21-hexaene-10,13,16-trione

C38H49N7O3 — CID 142451650

About (11S,17S)-14-(4-aminobutyl)-17-(3-aminopropyl)-11-(1H-indol-3-ylmethyl)-3,12-dimethyl-9,12,15,18-tetrazatricyclo[18.3.1.02,7]tetracosa-1(23),2,4,6,20(24),21-hexaene-10,13,16-trione

(11S,17S)-14-(4-aminobutyl)-17-(3-aminopropyl)-11-(1H-indol-3-ylmethyl)-3,12-dimethyl-9,12,15,18-tetrazatricyclo[18.3.1.02,7]tetracosa-1(23),2,4,6,20(24),21-hexaene-10,13,16-trione (PubChem CID 142451650) has the molecular formula C38H49N7O3 and a molecular weight of 651.86 g/mol. Its IUPAC name is (11S,17S)-14-(4-aminobutyl)-17-(3-aminopropyl)-11-(1H-indol-3-ylmethyl)-3,12-dimethyl-9,12,15,18-tetrazatricyclo[18.3.1.02,7]tetracosa-1(23),2,4,6,20(24),21-hexaene-10,13,16-trione.

Molecular Properties

• Compound Name: (11S,17S)-14-(4-aminobutyl)-17-(3-aminopropyl)-11-(1H-indol-3-ylmethyl)-3,12-dimethyl-9,12,15,18-tetrazatricyclo[18.3.1.02,7]tetracosa-1(23),2,4,6,20(24),21-hexaene-10,13,16-trione
• PubChem CID: 142451650
• Molecular Formula: C38H49N7O3
• Molecular Weight: 651.86 g/mol
• Exact Mass: 651.39
• IUPAC Name: (11S,17S)-14-(4-aminobutyl)-17-(3-aminopropyl)-11-(1H-indol-3-ylmethyl)-3,12-dimethyl-9,12,15,18-tetrazatricyclo[18.3.1.02,7]tetracosa-1(23),2,4,6,20(24),21-hexaene-10,13,16-trione
• SMILES: Cc1cccc2c1-c1cccc(c1)CN[C@@H](CCCN)C(=O)NC(CCCCN)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)NC2
• InChI: InChI=1S/C38H49N7O3/c1-25-10-7-13-28-23-43-37(47)34(21-29-24-42-31-15-4-3-14-30(29)31)45(2)38(48)33(16-5-6-18-39)44-36(46)32(17-9-19-40)41-22-26-11-8-12-27(20-26)35(25)28/h3-4,7-8,10-15,20,24,32-34,41-42H,5-6,9,16-19,21-23,39-40H2,1-2H3,(H,43,47)(H,44,46)/t32-,33?,34-/m0/s1
• InChIKey: BZFBDAMXAGMDRT-ICUIMKRYSA-N
• XLogP: 3.65
• TPSA: 158.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.86
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S,17S)-14-(4-aminobutyl)-17-(3-aminopropyl)-11-(1H-indol-3-ylmethyl)-3,12-dimethyl-9,12,15,18-tetrazatricyclo[18.3.1.02,7]tetracosa-1(23),2,4,6,20(24),21-hexaene-10,13,16-trione?

The IUPAC name of (11S,17S)-14-(4-aminobutyl)-17-(3-aminopropyl)-11-(1H-indol-3-ylmethyl)-3,12-dimethyl-9,12,15,18-tetrazatricyclo[18.3.1.02,7]tetracosa-1(23),2,4,6,20(24),21-hexaene-10,13,16-trione (CID 142451650) is (11S,17S)-14-(4-aminobutyl)-17-(3-aminopropyl)-11-(1H-indol-3-ylmethyl)-3,12-dimethyl-9,12,15,18-tetrazatricyclo[18.3.1.02,7]tetracosa-1(23),2,4,6,20(24),21-hexaene-10,13,16-trione.

What is the SMILES notation for (11S,17S)-14-(4-aminobutyl)-17-(3-aminopropyl)-11-(1H-indol-3-ylmethyl)-3,12-dimethyl-9,12,15,18-tetrazatricyclo[18.3.1.02,7]tetracosa-1(23),2,4,6,20(24),21-hexaene-10,13,16-trione?

The canonical SMILES for (11S,17S)-14-(4-aminobutyl)-17-(3-aminopropyl)-11-(1H-indol-3-ylmethyl)-3,12-dimethyl-9,12,15,18-tetrazatricyclo[18.3.1.02,7]tetracosa-1(23),2,4,6,20(24),21-hexaene-10,13,16-trione is Cc1cccc2c1-c1cccc(c1)CN[C@@H](CCCN)C(=O)NC(CCCCN)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)NC2.

What is the InChIKey of (11S,17S)-14-(4-aminobutyl)-17-(3-aminopropyl)-11-(1H-indol-3-ylmethyl)-3,12-dimethyl-9,12,15,18-tetrazatricyclo[18.3.1.02,7]tetracosa-1(23),2,4,6,20(24),21-hexaene-10,13,16-trione?

The InChIKey is BZFBDAMXAGMDRT-ICUIMKRYSA-N. The full InChI is InChI=1S/C38H49N7O3/c1-25-10-7-13-28-23-43-37(47)34(21-29-24-42-31-15-4-3-14-30(29)31)45(2)38(48)33(16-5-6-18-39)44-36(46)32(17-9-19-40)41-22-26-11-8-12-27(20-26)35(25)28/h3-4,7-8,10-15,20,24,32-34,41-42H,5-6,9,16-19,21-23,39-40H2,1-2H3,(H,43,47)(H,44,46)/t32-,33?,34-/m0/s1.

What are the key properties of (11S,17S)-14-(4-aminobutyl)-17-(3-aminopropyl)-11-(1H-indol-3-ylmethyl)-3,12-dimethyl-9,12,15,18-tetrazatricyclo[18.3.1.02,7]tetracosa-1(23),2,4,6,20(24),21-hexaene-10,13,16-trione?

(11S,17S)-14-(4-aminobutyl)-17-(3-aminopropyl)-11-(1H-indol-3-ylmethyl)-3,12-dimethyl-9,12,15,18-tetrazatricyclo[18.3.1.02,7]tetracosa-1(23),2,4,6,20(24),21-hexaene-10,13,16-trione has a molecular weight of 651.86 g/mol, XLogP of 3.65, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,17S)-14-(4-aminobutyl)-17-(3-aminopropyl)-11-(1H-indol-3-ylmethyl)-3,12-dimethyl-9,12,15,18-tetrazatricyclo[18.3.1.02,7]tetracosa-1(23),2,4,6,20(24),21-hexaene-10,13,16-trione is sourced from PubChem (CID 142451650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).