3-(6-amino-3-pyridinyl)-2-methyl-2-[(11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid

C28H39N5O6 — CID 123616709

IUPAC3-(6-amino-3-pyridinyl)-2-methyl-2-[(11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid
SMILESCC(C)C1COCCCCOc2ccc(cc2)CC(NC(=O)NC(C)(Cc2ccc(N)nc2)C(=O)O)C(=O)N1
InChIInChI=1S/C28H39N5O6/c1-18(2)23-17-38-12-4-5-13-39-21-9-6-19(7-10-21)14-22(25(34)31-23)32-27(37)33-28(3,26(35)36)15-20-8-11-24(29)30-16-20/h6-11,16,18,22-23H,4-5,12-15,17H2,1-3H3,(H2,29,30)(H,31,34)(H,35,36)(H2,32,33,37)
InChIKeyGGVJHWOVNFYGGQ-UHFFFAOYSA-N
MW541.65 g/mol
LogP2.29
Rot. Bonds6

About 3-(6-amino-3-pyridinyl)-2-methyl-2-[(11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid

3-(6-amino-3-pyridinyl)-2-methyl-2-[(11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid (PubChem CID 123616709) has the molecular formula C28H39N5O6 and a molecular weight of 541.65 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-2-methyl-2-[(11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-2-methyl-2-[(11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid
PubChem CID123616709
Molecular FormulaC28H39N5O6
Molecular Weight541.65 g/mol
Exact Mass541.29
IUPAC Name3-(6-amino-3-pyridinyl)-2-methyl-2-[(11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid
SMILESCC(C)C1COCCCCOc2ccc(cc2)CC(NC(=O)NC(C)(Cc2ccc(N)nc2)C(=O)O)C(=O)N1
InChIInChI=1S/C28H39N5O6/c1-18(2)23-17-38-12-4-5-13-39-21-9-6-19(7-10-21)14-22(25(34)31-23)32-27(37)33-28(3,26(35)36)15-20-8-11-24(29)30-16-20/h6-11,16,18,22-23H,4-5,12-15,17H2,1-3H3,(H2,29,30)(H,31,34)(H,35,36)(H2,32,33,37)
InChIKeyGGVJHWOVNFYGGQ-UHFFFAOYSA-N
XLogP2.29
TPSA164.90 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 52.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-(6-amino-3-pyridinyl)-2-methyl-2-[(11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-2-methyl-2-[(11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid?
The IUPAC name of 3-(6-amino-3-pyridinyl)-2-methyl-2-[(11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid (CID 123616709) is 3-(6-amino-3-pyridinyl)-2-methyl-2-[(11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-2-methyl-2-[(11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-2-methyl-2-[(11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid is CC(C)C1COCCCCOc2ccc(cc2)CC(NC(=O)NC(C)(Cc2ccc(N)nc2)C(=O)O)C(=O)N1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-2-methyl-2-[(11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid?
The InChIKey is GGVJHWOVNFYGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O6/c1-18(2)23-17-38-12-4-5-13-39-21-9-6-19(7-10-21)14-22(25(34)31-23)32-27(37)33-28(3,26(35)36)15-20-8-11-24(29)30-16-20/h6-11,16,18,22-23H,4-5,12-15,17H2,1-3H3,(H2,29,30)(H,31,34)(H,35,36)(H2,32,33,37).
What are the key properties of 3-(6-amino-3-pyridinyl)-2-methyl-2-[(11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid?
3-(6-amino-3-pyridinyl)-2-methyl-2-[(11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid has a molecular weight of 541.65 g/mol, XLogP of 2.29, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-pyridinyl)-2-methyl-2-[(11-oxo-9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 123616709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).