(15R,16S,18S)-16-amino-3-oxo-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-16-carboxamide;ethanol;ethyl (15R,16S,18S)-16-amino-3-oxo-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-16-carboxylate

C56H51N9O6 — CID 158324302

About (15R,16S,18S)-16-amino-3-oxo-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-16-carboxamide;ethanol;ethyl (15R,16S,18S)-16-amino-3-oxo-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-16-carboxylate

(15R,16S,18S)-16-amino-3-oxo-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-16-carboxamide;ethanol;ethyl (15R,16S,18S)-16-amino-3-oxo-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-16-carboxylate (PubChem CID 158324302) has the molecular formula C56H51N9O6 and a molecular weight of 946.08 g/mol. Its IUPAC name is (15R,16S,18S)-16-amino-3-oxo-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-16-carboxamide;ethanol;ethyl (15R,16S,18S)-16-amino-3-oxo-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-16-carboxylate.

Molecular Properties

• Compound Name: (15R,16S,18S)-16-amino-3-oxo-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-16-carboxamide;ethanol;ethyl (15R,16S,18S)-16-amino-3-oxo-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-16-carboxylate
• PubChem CID: 158324302
• Molecular Formula: C56H51N9O6
• Molecular Weight: 946.08 g/mol
• Exact Mass: 945.40
• IUPAC Name: (15R,16S,18S)-16-amino-3-oxo-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-16-carboxamide;ethanol;ethyl (15R,16S,18S)-16-amino-3-oxo-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-16-carboxylate
• SMILES: CCO.CCOC(=O)[C@]1(N)C[C@@H]2C[C@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.NC(=O)[C@]1(N)C[C@@H]2C[C@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
• InChI: InChI=1S/C28H24N4O3.C26H21N5O2.C2H6O/c1-2-35-27(34)28(29)12-14-11-20(28)32-19-10-6-3-7-15(19)21-17-13-30-26(33)23(17)22-16-8-4-5-9-18(16)31(14)25(22)24(21)32;27-25(33)26(28)10-12-9-18(26)31-17-8-4-1-5-13(17)19-15-11-29-24(32)21(15)20-14-6-2-3-7-16(14)30(12)23(20)22(19)31;1-2-3/h3-10,14,20H,2,11-13,29H2,1H3,(H,30,33);1-8,12,18H,9-11,28H2,(H2,27,33)(H,29,32);3H,2H2,1H3/t14-,20+,28-;12-,18+,26-;/m00./s1
• InChIKey: GPFLZABOBAEBEK-UQIUTXMLSA-N
• XLogP: 7.51
• TPSA: 219.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	946.08
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (15R,16S,18S)-16-amino-3-oxo-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-16-carboxamide;ethanol;ethyl (15R,16S,18S)-16-amino-3-oxo-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-16-carboxylate?

The IUPAC name of (15R,16S,18S)-16-amino-3-oxo-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-16-carboxamide;ethanol;ethyl (15R,16S,18S)-16-amino-3-oxo-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-16-carboxylate (CID 158324302) is (15R,16S,18S)-16-amino-3-oxo-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-16-carboxamide;ethanol;ethyl (15R,16S,18S)-16-amino-3-oxo-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-16-carboxylate.

What is the SMILES notation for (15R,16S,18S)-16-amino-3-oxo-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-16-carboxamide;ethanol;ethyl (15R,16S,18S)-16-amino-3-oxo-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-16-carboxylate?

The canonical SMILES for (15R,16S,18S)-16-amino-3-oxo-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-16-carboxamide;ethanol;ethyl (15R,16S,18S)-16-amino-3-oxo-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-16-carboxylate is CCO.CCOC(=O)[C@]1(N)C[C@@H]2C[C@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.NC(=O)[C@]1(N)C[C@@H]2C[C@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.

What is the InChIKey of (15R,16S,18S)-16-amino-3-oxo-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-16-carboxamide;ethanol;ethyl (15R,16S,18S)-16-amino-3-oxo-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-16-carboxylate?

The InChIKey is GPFLZABOBAEBEK-UQIUTXMLSA-N. The full InChI is InChI=1S/C28H24N4O3.C26H21N5O2.C2H6O/c1-2-35-27(34)28(29)12-14-11-20(28)32-19-10-6-3-7-15(19)21-17-13-30-26(33)23(17)22-16-8-4-5-9-18(16)31(14)25(22)24(21)32;27-25(33)26(28)10-12-9-18(26)31-17-8-4-1-5-13(17)19-15-11-29-24(32)21(15)20-14-6-2-3-7-16(14)30(12)23(20)22(19)31;1-2-3/h3-10,14,20H,2,11-13,29H2,1H3,(H,30,33);1-8,12,18H,9-11,28H2,(H2,27,33)(H,29,32);3H,2H2,1H3/t14-,20+,28-;12-,18+,26-;/m00./s1.

What are the key properties of (15R,16S,18S)-16-amino-3-oxo-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-16-carboxamide;ethanol;ethyl (15R,16S,18S)-16-amino-3-oxo-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-16-carboxylate?

(15R,16S,18S)-16-amino-3-oxo-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-16-carboxamide;ethanol;ethyl (15R,16S,18S)-16-amino-3-oxo-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-16-carboxylate has a molecular weight of 946.08 g/mol, XLogP of 7.51, 3 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (15R,16S,18S)-16-amino-3-oxo-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-16-carboxamide;ethanol;ethyl (15R,16S,18S)-16-amino-3-oxo-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-16-carboxylate is sourced from PubChem (CID 158324302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).