(2S)-3-cyclohexyl-2-[3-(3-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide

C26H35FN4O4 — CID 143878706

IUPAC(2S)-3-cyclohexyl-2-[3-(3-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide
SMILES[H]/N=C(\C=C/NCC(C)(C)O)NC(=O)[C@H](CC1CCCCC1)N1CC(Oc2cccc(F)c2)=CC1=O
InChIInChI=1S/C26H35FN4O4/c1-26(2,34)17-29-12-11-23(28)30-25(33)22(13-18-7-4-3-5-8-18)31-16-21(15-24(31)32)35-20-10-6-9-19(27)14-20/h6,9-12,14-15,18,22,29,34H,3-5,7-8,13,16-17H2,1-2H3,(H2,28,30,33)/b12-11-/t22-/m0/s1
InChIKeyQFTVIJJEEBEWLY-GJCOWUBNSA-N
MW486.59 g/mol
LogP3.24
Rot. Bonds10

About (2S)-3-cyclohexyl-2-[3-(3-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide

(2S)-3-cyclohexyl-2-[3-(3-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide (PubChem CID 143878706) has the molecular formula C26H35FN4O4 and a molecular weight of 486.59 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[3-(3-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[3-(3-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide
PubChem CID143878706
Molecular FormulaC26H35FN4O4
Molecular Weight486.59 g/mol
Exact Mass486.26
IUPAC Name(2S)-3-cyclohexyl-2-[3-(3-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide
SMILES[H]/N=C(\C=C/NCC(C)(C)O)NC(=O)[C@H](CC1CCCCC1)N1CC(Oc2cccc(F)c2)=CC1=O
InChIInChI=1S/C26H35FN4O4/c1-26(2,34)17-29-12-11-23(28)30-25(33)22(13-18-7-4-3-5-8-18)31-16-21(15-24(31)32)35-20-10-6-9-19(27)14-20/h6,9-12,14-15,18,22,29,34H,3-5,7-8,13,16-17H2,1-2H3,(H2,28,30,33)/b12-11-/t22-/m0/s1
InChIKeyQFTVIJJEEBEWLY-GJCOWUBNSA-N
XLogP3.24
TPSA114.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[3-(3-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide?
The IUPAC name of (2S)-3-cyclohexyl-2-[3-(3-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide (CID 143878706) is (2S)-3-cyclohexyl-2-[3-(3-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[3-(3-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide?
The canonical SMILES for (2S)-3-cyclohexyl-2-[3-(3-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide is [H]/N=C(\C=C/NCC(C)(C)O)NC(=O)[C@H](CC1CCCCC1)N1CC(Oc2cccc(F)c2)=CC1=O.
What is the InChIKey of (2S)-3-cyclohexyl-2-[3-(3-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide?
The InChIKey is QFTVIJJEEBEWLY-GJCOWUBNSA-N. The full InChI is InChI=1S/C26H35FN4O4/c1-26(2,34)17-29-12-11-23(28)30-25(33)22(13-18-7-4-3-5-8-18)31-16-21(15-24(31)32)35-20-10-6-9-19(27)14-20/h6,9-12,14-15,18,22,29,34H,3-5,7-8,13,16-17H2,1-2H3,(H2,28,30,33)/b12-11-/t22-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[3-(3-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide?
(2S)-3-cyclohexyl-2-[3-(3-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide has a molecular weight of 486.59 g/mol, XLogP of 3.24, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[3-(3-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide is sourced from PubChem (CID 143878706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).