2-[(5R)-4-ethylimino-5-[4-[(1S,5R)-4-ethylimino-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid

C35H38N6O4 — CID 67322337

IUPAC2-[(5R)-4-ethylimino-5-[4-[(1S,5R)-4-ethylimino-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid
SMILESCC/N=C1\CN(c2ncccc2C(=O)O)C2C[C@]12c1ccc([C@]23C[C@@H]2N(c2ncccc2C(=O)OC(C)C)C/C3=N\CC)cc1
InChIInChI=1S/C35H38N6O4/c1-5-36-26-19-40(30-24(32(42)43)9-7-15-38-30)28-17-34(26,28)22-11-13-23(14-12-22)35-18-29(35)41(20-27(35)37-6-2)31-25(10-8-16-39-31)33(44)45-21(3)4/h7-16,21,28-29H,5-6,17-20H2,1-4H3,(H,42,43)/b36-26+,37-27+/t28?,29-,34-,35-/m0/s1
InChIKeyCOPFHGMBBQJXOB-IRCKQXCXSA-N
MW606.73 g/mol
LogP4.72
Rot. Bonds9

About 2-[(5R)-4-ethylimino-5-[4-[(1S,5R)-4-ethylimino-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid

2-[(5R)-4-ethylimino-5-[4-[(1S,5R)-4-ethylimino-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid (PubChem CID 67322337) has the molecular formula C35H38N6O4 and a molecular weight of 606.73 g/mol. Its IUPAC name is 2-[(5R)-4-ethylimino-5-[4-[(1S,5R)-4-ethylimino-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5R)-4-ethylimino-5-[4-[(1S,5R)-4-ethylimino-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid
PubChem CID67322337
Molecular FormulaC35H38N6O4
Molecular Weight606.73 g/mol
Exact Mass606.30
IUPAC Name2-[(5R)-4-ethylimino-5-[4-[(1S,5R)-4-ethylimino-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid
SMILESCC/N=C1\CN(c2ncccc2C(=O)O)C2C[C@]12c1ccc([C@]23C[C@@H]2N(c2ncccc2C(=O)OC(C)C)C/C3=N\CC)cc1
InChIInChI=1S/C35H38N6O4/c1-5-36-26-19-40(30-24(32(42)43)9-7-15-38-30)28-17-34(26,28)22-11-13-23(14-12-22)35-18-29(35)41(20-27(35)37-6-2)31-25(10-8-16-39-31)33(44)45-21(3)4/h7-16,21,28-29H,5-6,17-20H2,1-4H3,(H,42,43)/b36-26+,37-27+/t28?,29-,34-,35-/m0/s1
InChIKeyCOPFHGMBBQJXOB-IRCKQXCXSA-N
XLogP4.72
TPSA120.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.73
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(5R)-4-ethylimino-5-[4-[(1S,5R)-4-ethylimino-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-4-ethylimino-5-[4-[(1S,5R)-4-ethylimino-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(5R)-4-ethylimino-5-[4-[(1S,5R)-4-ethylimino-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid (CID 67322337) is 2-[(5R)-4-ethylimino-5-[4-[(1S,5R)-4-ethylimino-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(5R)-4-ethylimino-5-[4-[(1S,5R)-4-ethylimino-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(5R)-4-ethylimino-5-[4-[(1S,5R)-4-ethylimino-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid is CC/N=C1\CN(c2ncccc2C(=O)O)C2C[C@]12c1ccc([C@]23C[C@@H]2N(c2ncccc2C(=O)OC(C)C)C/C3=N\CC)cc1.
What is the InChIKey of 2-[(5R)-4-ethylimino-5-[4-[(1S,5R)-4-ethylimino-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid?
The InChIKey is COPFHGMBBQJXOB-IRCKQXCXSA-N. The full InChI is InChI=1S/C35H38N6O4/c1-5-36-26-19-40(30-24(32(42)43)9-7-15-38-30)28-17-34(26,28)22-11-13-23(14-12-22)35-18-29(35)41(20-27(35)37-6-2)31-25(10-8-16-39-31)33(44)45-21(3)4/h7-16,21,28-29H,5-6,17-20H2,1-4H3,(H,42,43)/b36-26+,37-27+/t28?,29-,34-,35-/m0/s1.
What are the key properties of 2-[(5R)-4-ethylimino-5-[4-[(1S,5R)-4-ethylimino-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid?
2-[(5R)-4-ethylimino-5-[4-[(1S,5R)-4-ethylimino-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid has a molecular weight of 606.73 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-4-ethylimino-5-[4-[(1S,5R)-4-ethylimino-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexan-5-yl]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 67322337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).