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

C28H40N4O6 — CID 143878550

IUPAC(2S)-3-cyclohexyl-2-[3-(2,3-dimethoxyphenoxy)-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(OC)c2OC)=CC1=O
InChIInChI=1S/C28H40N4O6/c1-28(2,35)18-30-14-13-24(29)31-27(34)21(15-19-9-6-5-7-10-19)32-17-20(16-25(32)33)38-23-12-8-11-22(36-3)26(23)37-4/h8,11-14,16,19,21,30,35H,5-7,9-10,15,17-18H2,1-4H3,(H2,29,31,34)/b14-13-/t21-/m0/s1
InChIKeyITOZORNHZICVPB-HJBMFWNLSA-N
MW528.65 g/mol
LogP3.12
Rot. Bonds12

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

(2S)-3-cyclohexyl-2-[3-(2,3-dimethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide (PubChem CID 143878550) has the molecular formula C28H40N4O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[3-(2,3-dimethoxyphenoxy)-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-(2,3-dimethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide
PubChem CID143878550
Molecular FormulaC28H40N4O6
Molecular Weight528.65 g/mol
Exact Mass528.29
IUPAC Name(2S)-3-cyclohexyl-2-[3-(2,3-dimethoxyphenoxy)-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(OC)c2OC)=CC1=O
InChIInChI=1S/C28H40N4O6/c1-28(2,35)18-30-14-13-24(29)31-27(34)21(15-19-9-6-5-7-10-19)32-17-20(16-25(32)33)38-23-12-8-11-22(36-3)26(23)37-4/h8,11-14,16,19,21,30,35H,5-7,9-10,15,17-18H2,1-4H3,(H2,29,31,34)/b14-13-/t21-/m0/s1
InChIKeyITOZORNHZICVPB-HJBMFWNLSA-N
XLogP3.12
TPSA133.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-3-cyclohexyl-2-[3-(2,3-dimethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide with MolForge

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Related Compounds

CID 143878495
CID 143878495
CID 143878509
CID 143878509
CID 143878517
CID 143878517
CID 143878552
CID 143878552
CID 143878582
CID 143878582
CID 143878599
CID 143878599
CID 143878667
CID 143878667
CID 143878681
CID 143878681
CID 143878694
CID 143878694
CID 143878706
CID 143878706
CID 163501496
CID 163501496
CID 136373498
CID 136373498

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[3-(2,3-dimethoxyphenoxy)-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-(2,3-dimethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide (CID 143878550) is (2S)-3-cyclohexyl-2-[3-(2,3-dimethoxyphenoxy)-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-(2,3-dimethoxyphenoxy)-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-(2,3-dimethoxyphenoxy)-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(OC)c2OC)=CC1=O.
What is the InChIKey of (2S)-3-cyclohexyl-2-[3-(2,3-dimethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide?
The InChIKey is ITOZORNHZICVPB-HJBMFWNLSA-N. The full InChI is InChI=1S/C28H40N4O6/c1-28(2,35)18-30-14-13-24(29)31-27(34)21(15-19-9-6-5-7-10-19)32-17-20(16-25(32)33)38-23-12-8-11-22(36-3)26(23)37-4/h8,11-14,16,19,21,30,35H,5-7,9-10,15,17-18H2,1-4H3,(H2,29,31,34)/b14-13-/t21-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[3-(2,3-dimethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide?
(2S)-3-cyclohexyl-2-[3-(2,3-dimethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide has a molecular weight of 528.65 g/mol, XLogP of 3.12, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[3-(2,3-dimethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[(Z)-3-[(2-hydroxy-2-methylpropyl)amino]prop-2-enimidoyl]propanamide is sourced from PubChem (CID 143878550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).