(16S)-16-amino-N-methyl-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;ethyl (16S)-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

C55H47N9O5 — CID 158350711

About (16S)-16-amino-N-methyl-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;ethyl (16S)-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

(16S)-16-amino-N-methyl-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;ethyl (16S)-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 158350711) has the molecular formula C55H47N9O5 and a molecular weight of 914.04 g/mol. Its IUPAC name is (16S)-16-amino-N-methyl-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;ethyl (16S)-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: (16S)-16-amino-N-methyl-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;ethyl (16S)-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: 158350711
• Molecular Formula: C55H47N9O5
• Molecular Weight: 914.04 g/mol
• Exact Mass: 913.37
• IUPAC Name: (16S)-16-amino-N-methyl-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;ethyl (16S)-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: CCOC(=O)[C@]1(N)CC2CC1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.CNC(=O)[C@]1(N)CC2CC1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
• InChI: InChI=1S/C28H24N4O3.C27H23N5O2/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;1-29-26(34)27(28)11-13-10-19(27)32-18-9-5-2-6-14(18)20-16-12-30-25(33)22(16)21-15-7-3-4-8-17(15)31(13)24(21)23(20)32/h3-10,14,20H,2,11-13,29H2,1H3,(H,30,33);2-9,13,19H,10-12,28H2,1H3,(H,29,34)(H,30,33)/t14?,20?,28-;13?,19?,27-/m00/s1
• InChIKey: GSGXOCHPQZGFRS-JPGFCWGXSA-N
• XLogP: 7.77
• TPSA: 185.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.04
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (16S)-16-amino-N-methyl-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;ethyl (16S)-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 (16S)-16-amino-N-methyl-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;ethyl (16S)-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 158350711) is (16S)-16-amino-N-methyl-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;ethyl (16S)-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 (16S)-16-amino-N-methyl-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;ethyl (16S)-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 (16S)-16-amino-N-methyl-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;ethyl (16S)-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 CCOC(=O)[C@]1(N)CC2CC1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.CNC(=O)[C@]1(N)CC2CC1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.

What is the InChIKey of (16S)-16-amino-N-methyl-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;ethyl (16S)-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 GSGXOCHPQZGFRS-JPGFCWGXSA-N. The full InChI is InChI=1S/C28H24N4O3.C27H23N5O2/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;1-29-26(34)27(28)11-13-10-19(27)32-18-9-5-2-6-14(18)20-16-12-30-25(33)22(16)21-15-7-3-4-8-17(15)31(13)24(21)23(20)32/h3-10,14,20H,2,11-13,29H2,1H3,(H,30,33);2-9,13,19H,10-12,28H2,1H3,(H,29,34)(H,30,33)/t14?,20?,28-;13?,19?,27-/m00/s1.

What are the key properties of (16S)-16-amino-N-methyl-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;ethyl (16S)-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?

(16S)-16-amino-N-methyl-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;ethyl (16S)-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 914.04 g/mol, XLogP of 7.77, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (16S)-16-amino-N-methyl-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;ethyl (16S)-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 158350711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).