N-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-pyridin-3-ylfuran-2-carboxamide

C24H26ClN3O5 — CID 118470756

IUPACN-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-pyridin-3-ylfuran-2-carboxamide
SMILESO=CC(NC(=O)c1ccc(-c2cccnc2)o1)C1CCCC[C@@H]1N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C24H26ClN3O5/c25-16-11-28(22-19(30)13-32-23(16)22)18-6-2-1-5-15(18)17(12-29)27-24(31)21-8-7-20(33-21)14-4-3-9-26-10-14/h3-4,7-10,12,15-18,22-23H,1-2,5-6,11,13H2,(H,27,31)/t15?,16-,17?,18-,22+,23+/m0/s1
InChIKeySJJWVSRUMXMMPP-GKVTZSEKSA-N
MW471.94 g/mol
LogP2.46
Rot. Bonds6

About N-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-pyridin-3-ylfuran-2-carboxamide

N-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-pyridin-3-ylfuran-2-carboxamide (PubChem CID 118470756) has the molecular formula C24H26ClN3O5 and a molecular weight of 471.94 g/mol. Its IUPAC name is N-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-pyridin-3-ylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-pyridin-3-ylfuran-2-carboxamide
PubChem CID118470756
Molecular FormulaC24H26ClN3O5
Molecular Weight471.94 g/mol
Exact Mass471.16
IUPAC NameN-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-pyridin-3-ylfuran-2-carboxamide
SMILESO=CC(NC(=O)c1ccc(-c2cccnc2)o1)C1CCCC[C@@H]1N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C24H26ClN3O5/c25-16-11-28(22-19(30)13-32-23(16)22)18-6-2-1-5-15(18)17(12-29)27-24(31)21-8-7-20(33-21)14-4-3-9-26-10-14/h3-4,7-10,12,15-18,22-23H,1-2,5-6,11,13H2,(H,27,31)/t15?,16-,17?,18-,22+,23+/m0/s1
InChIKeySJJWVSRUMXMMPP-GKVTZSEKSA-N
XLogP2.46
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-pyridin-3-ylfuran-2-carboxamide?
The IUPAC name of N-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-pyridin-3-ylfuran-2-carboxamide (CID 118470756) is N-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-pyridin-3-ylfuran-2-carboxamide.
What is the SMILES notation for N-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-pyridin-3-ylfuran-2-carboxamide?
The canonical SMILES for N-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-pyridin-3-ylfuran-2-carboxamide is O=CC(NC(=O)c1ccc(-c2cccnc2)o1)C1CCCC[C@@H]1N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21.
What is the InChIKey of N-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-pyridin-3-ylfuran-2-carboxamide?
The InChIKey is SJJWVSRUMXMMPP-GKVTZSEKSA-N. The full InChI is InChI=1S/C24H26ClN3O5/c25-16-11-28(22-19(30)13-32-23(16)22)18-6-2-1-5-15(18)17(12-29)27-24(31)21-8-7-20(33-21)14-4-3-9-26-10-14/h3-4,7-10,12,15-18,22-23H,1-2,5-6,11,13H2,(H,27,31)/t15?,16-,17?,18-,22+,23+/m0/s1.
What are the key properties of N-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-pyridin-3-ylfuran-2-carboxamide?
N-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-pyridin-3-ylfuran-2-carboxamide has a molecular weight of 471.94 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]cyclohexyl]-2-oxoethyl]-5-pyridin-3-ylfuran-2-carboxamide is sourced from PubChem (CID 118470756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).