(16S)-4-[(4-methoxyphenyl)methyl]-16-(methylamino)-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione

C34H28N4O3 — CID 58901485

About (16S)-4-[(4-methoxyphenyl)methyl]-16-(methylamino)-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione

(16S)-4-[(4-methoxyphenyl)methyl]-16-(methylamino)-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione (PubChem CID 58901485) has the molecular formula C34H28N4O3 and a molecular weight of 540.62 g/mol. Its IUPAC name is (16S)-4-[(4-methoxyphenyl)methyl]-16-(methylamino)-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione.

Molecular Properties

• Compound Name: (16S)-4-[(4-methoxyphenyl)methyl]-16-(methylamino)-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione
• PubChem CID: 58901485
• Molecular Formula: C34H28N4O3
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.22
• IUPAC Name: (16S)-4-[(4-methoxyphenyl)methyl]-16-(methylamino)-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione
• SMILES: CN[C@H]1CC2CC1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N(Cc1ccc(OC)cc1)C4=O
• InChI: InChI=1S/C34H28N4O3/c1-35-23-15-19-16-26(23)38-25-10-6-4-8-22(25)28-30-29(27-21-7-3-5-9-24(21)37(19)31(27)32(28)38)33(39)36(34(30)40)17-18-11-13-20(41-2)14-12-18/h3-14,19,23,26,35H,15-17H2,1-2H3/t19?,23-,26?/m0/s1
• InChIKey: TVGAWDMFDOXLTI-GFXGUTMFSA-N
• XLogP: 6.18
• TPSA: 68.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (16S)-4-[(4-methoxyphenyl)methyl]-16-(methylamino)-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione?

The IUPAC name of (16S)-4-[(4-methoxyphenyl)methyl]-16-(methylamino)-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione (CID 58901485) is (16S)-4-[(4-methoxyphenyl)methyl]-16-(methylamino)-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione.

What is the SMILES notation for (16S)-4-[(4-methoxyphenyl)methyl]-16-(methylamino)-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione?

The canonical SMILES for (16S)-4-[(4-methoxyphenyl)methyl]-16-(methylamino)-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione is CN[C@H]1CC2CC1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N(Cc1ccc(OC)cc1)C4=O.

What is the InChIKey of (16S)-4-[(4-methoxyphenyl)methyl]-16-(methylamino)-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione?

The InChIKey is TVGAWDMFDOXLTI-GFXGUTMFSA-N. The full InChI is InChI=1S/C34H28N4O3/c1-35-23-15-19-16-26(23)38-25-10-6-4-8-22(25)28-30-29(27-21-7-3-5-9-24(21)37(19)31(27)32(28)38)33(39)36(34(30)40)17-18-11-13-20(41-2)14-12-18/h3-14,19,23,26,35H,15-17H2,1-2H3/t19?,23-,26?/m0/s1.

What are the key properties of (16S)-4-[(4-methoxyphenyl)methyl]-16-(methylamino)-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione?

(16S)-4-[(4-methoxyphenyl)methyl]-16-(methylamino)-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione has a molecular weight of 540.62 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (16S)-4-[(4-methoxyphenyl)methyl]-16-(methylamino)-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione is sourced from PubChem (CID 58901485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).