(2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-16-fluoro-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

C27H36FN5O6 — CID 44545142

IUPAC(2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-16-fluoro-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(cc2F)C[C@@H](NC(=O)N[C@@H](Cc2ccc(N)nc2)C(=O)O)C(=O)N1
InChIInChI=1S/C27H36FN5O6/c1-16(2)22-15-38-9-3-4-10-39-23-7-5-17(11-19(23)28)12-20(25(34)31-22)32-27(37)33-21(26(35)36)13-18-6-8-24(29)30-14-18/h5-8,11,14,16,20-22H,3-4,9-10,12-13,15H2,1-2H3,(H2,29,30)(H,31,34)(H,35,36)(H2,32,33,37)/t20-,21+,22-/m1/s1
InChIKeyPXDQHVXCCCTJKZ-BHIFYINESA-N
MW545.61 g/mol
LogP2.04
Rot. Bonds6

About (2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-16-fluoro-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

(2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-16-fluoro-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 44545142) has the molecular formula C27H36FN5O6 and a molecular weight of 545.61 g/mol. Its IUPAC name is (2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-16-fluoro-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 Name(2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-16-fluoro-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 CID44545142
Molecular FormulaC27H36FN5O6
Molecular Weight545.61 g/mol
Exact Mass545.26
IUPAC Name(2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-16-fluoro-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(cc2F)C[C@@H](NC(=O)N[C@@H](Cc2ccc(N)nc2)C(=O)O)C(=O)N1
InChIInChI=1S/C27H36FN5O6/c1-16(2)22-15-38-9-3-4-10-39-23-7-5-17(11-19(23)28)12-20(25(34)31-22)32-27(37)33-21(26(35)36)13-18-6-8-24(29)30-14-18/h5-8,11,14,16,20-22H,3-4,9-10,12-13,15H2,1-2H3,(H2,29,30)(H,31,34)(H,35,36)(H2,32,33,37)/t20-,21+,22-/m1/s1
InChIKeyPXDQHVXCCCTJKZ-BHIFYINESA-N
XLogP2.04
TPSA164.90 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 52.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-16-fluoro-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 (2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-16-fluoro-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 (2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-16-fluoro-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 44545142) is (2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-16-fluoro-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 (2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-16-fluoro-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 (2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-16-fluoro-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(cc2F)C[C@@H](NC(=O)N[C@@H](Cc2ccc(N)nc2)C(=O)O)C(=O)N1.
What is the InChIKey of (2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-16-fluoro-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 PXDQHVXCCCTJKZ-BHIFYINESA-N. The full InChI is InChI=1S/C27H36FN5O6/c1-16(2)22-15-38-9-3-4-10-39-23-7-5-17(11-19(23)28)12-20(25(34)31-22)32-27(37)33-21(26(35)36)13-18-6-8-24(29)30-14-18/h5-8,11,14,16,20-22H,3-4,9-10,12-13,15H2,1-2H3,(H2,29,30)(H,31,34)(H,35,36)(H2,32,33,37)/t20-,21+,22-/m1/s1.
What are the key properties of (2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-16-fluoro-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?
(2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-16-fluoro-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 545.61 g/mol, XLogP of 2.04, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(6-amino-3-pyridinyl)-2-[[(9S,12R)-16-fluoro-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 44545142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).