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

C28H24N4O3 — CID 58901523

IUPACethyl (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
SMILESCCOC(=O)[C@]1(N)CC2CC1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C28H24N4O3/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/h3-10,14,20H,2,11-13,29H2,1H3,(H,30,33)/t14?,20?,28-/m0/s1
InChIKeyOQGNKALAQWCEMA-VVNZUNCUSA-N
MW464.53 g/mol
LogP4.30
Rot. Bonds2

About 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

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 58901523) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is 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 Nameethyl (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 CID58901523
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@]1(N)CC2CC1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C28H24N4O3/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/h3-10,14,20H,2,11-13,29H2,1H3,(H,30,33)/t14?,20?,28-/m0/s1
InChIKeyOQGNKALAQWCEMA-VVNZUNCUSA-N
XLogP4.30
TPSA91.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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 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 58901523) is 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 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 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.
What is the InChIKey of 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 OQGNKALAQWCEMA-VVNZUNCUSA-N. The full InChI is InChI=1S/C28H24N4O3/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/h3-10,14,20H,2,11-13,29H2,1H3,(H,30,33)/t14?,20?,28-/m0/s1.
What are the key properties of 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?
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 464.53 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 58901523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).