propan-2-yl 2-[(5R)-4-ethylimino-5-[3-[(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-carboxylate

C38H44N6O4 — CID 67322793

IUPACpropan-2-yl 2-[(5R)-4-ethylimino-5-[3-[(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-carboxylate
SMILESCC/N=C1\CN(c2ncccc2C(=O)OC(C)C)C2C[C@]12c1cccc([C@]23CC2N(c2ncccc2C(=O)OC(C)C)C/C3=N\CC)c1
InChIInChI=1S/C38H44N6O4/c1-7-39-29-21-43(33-27(14-10-16-41-33)35(45)47-23(3)4)31-19-37(29,31)25-12-9-13-26(18-25)38-20-32(38)44(22-30(38)40-8-2)34-28(15-11-17-42-34)36(46)48-24(5)6/h9-18,23-24,31-32H,7-8,19-22H2,1-6H3/b39-29+,40-30+/t31?,32?,37-,38-/m0/s1
InChIKeyRUIFPFIUXUMZDV-URGGENCRSA-N
MW648.81 g/mol
LogP5.59
Rot. Bonds10

About propan-2-yl 2-[(5R)-4-ethylimino-5-[3-[(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-carboxylate

propan-2-yl 2-[(5R)-4-ethylimino-5-[3-[(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-carboxylate (PubChem CID 67322793) has the molecular formula C38H44N6O4 and a molecular weight of 648.81 g/mol. Its IUPAC name is propan-2-yl 2-[(5R)-4-ethylimino-5-[3-[(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-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5R)-4-ethylimino-5-[3-[(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-carboxylate
PubChem CID67322793
Molecular FormulaC38H44N6O4
Molecular Weight648.81 g/mol
Exact Mass648.34
IUPAC Namepropan-2-yl 2-[(5R)-4-ethylimino-5-[3-[(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-carboxylate
SMILESCC/N=C1\CN(c2ncccc2C(=O)OC(C)C)C2C[C@]12c1cccc([C@]23CC2N(c2ncccc2C(=O)OC(C)C)C/C3=N\CC)c1
InChIInChI=1S/C38H44N6O4/c1-7-39-29-21-43(33-27(14-10-16-41-33)35(45)47-23(3)4)31-19-37(29,31)25-12-9-13-26(18-25)38-20-32(38)44(22-30(38)40-8-2)34-28(15-11-17-42-34)36(46)48-24(5)6/h9-18,23-24,31-32H,7-8,19-22H2,1-6H3/b39-29+,40-30+/t31?,32?,37-,38-/m0/s1
InChIKeyRUIFPFIUXUMZDV-URGGENCRSA-N
XLogP5.59
TPSA109.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 propan-2-yl 2-[(5R)-4-ethylimino-5-[3-[(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-carboxylate?
The IUPAC name of propan-2-yl 2-[(5R)-4-ethylimino-5-[3-[(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-carboxylate (CID 67322793) is propan-2-yl 2-[(5R)-4-ethylimino-5-[3-[(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-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(5R)-4-ethylimino-5-[3-[(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-carboxylate?
The canonical SMILES for propan-2-yl 2-[(5R)-4-ethylimino-5-[3-[(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-carboxylate is CC/N=C1\CN(c2ncccc2C(=O)OC(C)C)C2C[C@]12c1cccc([C@]23CC2N(c2ncccc2C(=O)OC(C)C)C/C3=N\CC)c1.
What is the InChIKey of propan-2-yl 2-[(5R)-4-ethylimino-5-[3-[(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-carboxylate?
The InChIKey is RUIFPFIUXUMZDV-URGGENCRSA-N. The full InChI is InChI=1S/C38H44N6O4/c1-7-39-29-21-43(33-27(14-10-16-41-33)35(45)47-23(3)4)31-19-37(29,31)25-12-9-13-26(18-25)38-20-32(38)44(22-30(38)40-8-2)34-28(15-11-17-42-34)36(46)48-24(5)6/h9-18,23-24,31-32H,7-8,19-22H2,1-6H3/b39-29+,40-30+/t31?,32?,37-,38-/m0/s1.
What are the key properties of propan-2-yl 2-[(5R)-4-ethylimino-5-[3-[(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-carboxylate?
propan-2-yl 2-[(5R)-4-ethylimino-5-[3-[(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-carboxylate has a molecular weight of 648.81 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(5R)-4-ethylimino-5-[3-[(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-carboxylate is sourced from PubChem (CID 67322793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).