2-[(5S)-5-[4-[(5S)-2-(3-carboxy-2-pyridinyl)-4-ethylimino-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-4-ethylimino-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid

C32H32N6O4 — CID 71001785

IUPAC2-[(5S)-5-[4-[(5S)-2-(3-carboxy-2-pyridinyl)-4-ethylimino-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-4-ethylimino-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid
SMILESCC/N=C1\CN(c2ncccc2C(=O)O)C2C[C@@]12c1ccc([C@@]23CC2N(c2ncccc2C(=O)O)C/C3=N\CC)cc1
InChIInChI=1S/C32H32N6O4/c1-3-33-23-17-37(27-21(29(39)40)7-5-13-35-27)25-15-31(23,25)19-9-11-20(12-10-19)32-16-26(32)38(18-24(32)34-4-2)28-22(30(41)42)8-6-14-36-28/h5-14,25-26H,3-4,15-18H2,1-2H3,(H,39,40)(H,41,42)/b33-23+,34-24+/t25?,26?,31-,32-/m1/s1
InChIKeyMVRYQDQYQMWEPH-NWSVXTMQSA-N
MW564.65 g/mol
LogP3.86
Rot. Bonds8

About 2-[(5S)-5-[4-[(5S)-2-(3-carboxy-2-pyridinyl)-4-ethylimino-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-4-ethylimino-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid

2-[(5S)-5-[4-[(5S)-2-(3-carboxy-2-pyridinyl)-4-ethylimino-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-4-ethylimino-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid (PubChem CID 71001785) has the molecular formula C32H32N6O4 and a molecular weight of 564.65 g/mol. Its IUPAC name is 2-[(5S)-5-[4-[(5S)-2-(3-carboxy-2-pyridinyl)-4-ethylimino-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-4-ethylimino-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5S)-5-[4-[(5S)-2-(3-carboxy-2-pyridinyl)-4-ethylimino-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-4-ethylimino-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid
PubChem CID71001785
Molecular FormulaC32H32N6O4
Molecular Weight564.65 g/mol
Exact Mass564.25
IUPAC Name2-[(5S)-5-[4-[(5S)-2-(3-carboxy-2-pyridinyl)-4-ethylimino-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-4-ethylimino-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid
SMILESCC/N=C1\CN(c2ncccc2C(=O)O)C2C[C@@]12c1ccc([C@@]23CC2N(c2ncccc2C(=O)O)C/C3=N\CC)cc1
InChIInChI=1S/C32H32N6O4/c1-3-33-23-17-37(27-21(29(39)40)7-5-13-35-27)25-15-31(23,25)19-9-11-20(12-10-19)32-16-26(32)38(18-24(32)34-4-2)28-22(30(41)42)8-6-14-36-28/h5-14,25-26H,3-4,15-18H2,1-2H3,(H,39,40)(H,41,42)/b33-23+,34-24+/t25?,26?,31-,32-/m1/s1
InChIKeyMVRYQDQYQMWEPH-NWSVXTMQSA-N
XLogP3.86
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-[4-[(5S)-2-(3-carboxy-2-pyridinyl)-4-ethylimino-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-4-ethylimino-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(5S)-5-[4-[(5S)-2-(3-carboxy-2-pyridinyl)-4-ethylimino-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-4-ethylimino-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid (CID 71001785) is 2-[(5S)-5-[4-[(5S)-2-(3-carboxy-2-pyridinyl)-4-ethylimino-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-4-ethylimino-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(5S)-5-[4-[(5S)-2-(3-carboxy-2-pyridinyl)-4-ethylimino-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-4-ethylimino-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(5S)-5-[4-[(5S)-2-(3-carboxy-2-pyridinyl)-4-ethylimino-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-4-ethylimino-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid is CC/N=C1\CN(c2ncccc2C(=O)O)C2C[C@@]12c1ccc([C@@]23CC2N(c2ncccc2C(=O)O)C/C3=N\CC)cc1.
What is the InChIKey of 2-[(5S)-5-[4-[(5S)-2-(3-carboxy-2-pyridinyl)-4-ethylimino-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-4-ethylimino-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid?
The InChIKey is MVRYQDQYQMWEPH-NWSVXTMQSA-N. The full InChI is InChI=1S/C32H32N6O4/c1-3-33-23-17-37(27-21(29(39)40)7-5-13-35-27)25-15-31(23,25)19-9-11-20(12-10-19)32-16-26(32)38(18-24(32)34-4-2)28-22(30(41)42)8-6-14-36-28/h5-14,25-26H,3-4,15-18H2,1-2H3,(H,39,40)(H,41,42)/b33-23+,34-24+/t25?,26?,31-,32-/m1/s1.
What are the key properties of 2-[(5S)-5-[4-[(5S)-2-(3-carboxy-2-pyridinyl)-4-ethylimino-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-4-ethylimino-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid?
2-[(5S)-5-[4-[(5S)-2-(3-carboxy-2-pyridinyl)-4-ethylimino-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-4-ethylimino-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid has a molecular weight of 564.65 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-[4-[(5S)-2-(3-carboxy-2-pyridinyl)-4-ethylimino-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-4-ethylimino-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 71001785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).