3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-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

C27H37N5O6 — CID 67319093

IUPAC3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-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)[C@H]1COCCCCOc2ccc(cc2)C[C@@H](NC(=O)NC(Cc2ccc(N)nc2)C(=O)O)C(=O)N1
InChIInChI=1S/C27H37N5O6/c1-17(2)23-16-37-11-3-4-12-38-20-8-5-18(6-9-20)13-21(25(33)30-23)31-27(36)32-22(26(34)35)14-19-7-10-24(28)29-15-19/h5-10,15,17,21-23H,3-4,11-14,16H2,1-2H3,(H2,28,29)(H,30,33)(H,34,35)(H2,31,32,36)/t21-,22?,23-/m1/s1
InChIKeyZVEVQADHVAIPND-OJVMETQDSA-N
MW527.62 g/mol
LogP1.90
Rot. Bonds6

About 3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-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-[[(9S,12R)-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 67319093) has the molecular formula C27H37N5O6 and a molecular weight of 527.62 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-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-[[(9S,12R)-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 CID67319093
Molecular FormulaC27H37N5O6
Molecular Weight527.62 g/mol
Exact Mass527.27
IUPAC Name3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-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)[C@H]1COCCCCOc2ccc(cc2)C[C@@H](NC(=O)NC(Cc2ccc(N)nc2)C(=O)O)C(=O)N1
InChIInChI=1S/C27H37N5O6/c1-17(2)23-16-37-11-3-4-12-38-20-8-5-18(6-9-20)13-21(25(33)30-23)31-27(36)32-22(26(34)35)14-19-7-10-24(28)29-15-19/h5-10,15,17,21-23H,3-4,11-14,16H2,1-2H3,(H2,28,29)(H,30,33)(H,34,35)(H2,31,32,36)/t21-,22?,23-/m1/s1
InChIKeyZVEVQADHVAIPND-OJVMETQDSA-N
XLogP1.90
TPSA164.90 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-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-[[(9S,12R)-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-[[(9S,12R)-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 67319093) is 3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-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-[[(9S,12R)-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-[[(9S,12R)-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)[C@H]1COCCCCOc2ccc(cc2)C[C@@H](NC(=O)NC(Cc2ccc(N)nc2)C(=O)O)C(=O)N1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-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 ZVEVQADHVAIPND-OJVMETQDSA-N. The full InChI is InChI=1S/C27H37N5O6/c1-17(2)23-16-37-11-3-4-12-38-20-8-5-18(6-9-20)13-21(25(33)30-23)31-27(36)32-22(26(34)35)14-19-7-10-24(28)29-15-19/h5-10,15,17,21-23H,3-4,11-14,16H2,1-2H3,(H2,28,29)(H,30,33)(H,34,35)(H2,31,32,36)/t21-,22?,23-/m1/s1.
What are the key properties of 3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-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-[[(9S,12R)-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 527.62 g/mol, XLogP of 1.90, 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-[[(9S,12R)-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 67319093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).