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

C24H26ClN3O5 — CID 118468691

IUPACN-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyridin-4-ylfuran-2-carboxamide
SMILESO=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccc(-c2ccncc2)o1
InChIInChI=1S/C24H26ClN3O5/c25-16-12-28(21-17(29)13-32-22(16)21)24(31)20(15-4-2-1-3-5-15)27-23(30)19-7-6-18(33-19)14-8-10-26-11-9-14/h6-11,15-16,20-22H,1-5,12-13H2,(H,27,30)/t16-,20-,21+,22+/m0/s1
InChIKeyOGWCUAHSOGTYTL-FBEWHJACSA-N
MW471.94 g/mol
LogP2.81
Rot. Bonds5

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

N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyridin-4-ylfuran-2-carboxamide (PubChem CID 118468691) has the molecular formula C24H26ClN3O5 and a molecular weight of 471.94 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyridin-4-ylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyridin-4-ylfuran-2-carboxamide
PubChem CID118468691
Molecular FormulaC24H26ClN3O5
Molecular Weight471.94 g/mol
Exact Mass471.16
IUPAC NameN-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyridin-4-ylfuran-2-carboxamide
SMILESO=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccc(-c2ccncc2)o1
InChIInChI=1S/C24H26ClN3O5/c25-16-12-28(21-17(29)13-32-22(16)21)24(31)20(15-4-2-1-3-5-15)27-23(30)19-7-6-18(33-19)14-8-10-26-11-9-14/h6-11,15-16,20-22H,1-5,12-13H2,(H,27,30)/t16-,20-,21+,22+/m0/s1
InChIKeyOGWCUAHSOGTYTL-FBEWHJACSA-N
XLogP2.81
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyridin-4-ylfuran-2-carboxamide?
The IUPAC name of N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyridin-4-ylfuran-2-carboxamide (CID 118468691) is N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyridin-4-ylfuran-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyridin-4-ylfuran-2-carboxamide?
The canonical SMILES for N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyridin-4-ylfuran-2-carboxamide is O=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccc(-c2ccncc2)o1.
What is the InChIKey of N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyridin-4-ylfuran-2-carboxamide?
The InChIKey is OGWCUAHSOGTYTL-FBEWHJACSA-N. The full InChI is InChI=1S/C24H26ClN3O5/c25-16-12-28(21-17(29)13-32-22(16)21)24(31)20(15-4-2-1-3-5-15)27-23(30)19-7-6-18(33-19)14-8-10-26-11-9-14/h6-11,15-16,20-22H,1-5,12-13H2,(H,27,30)/t16-,20-,21+,22+/m0/s1.
What are the key properties of N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyridin-4-ylfuran-2-carboxamide?
N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyridin-4-ylfuran-2-carboxamide has a molecular weight of 471.94 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3aS,6S,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-pyridin-4-ylfuran-2-carboxamide is sourced from PubChem (CID 118468691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).