3-[(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 140695395

IUPAC3-[(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
SMILESNC(=O)c1oc(-c2ccncc2)cc1[C@@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1
InChIInChI=1S/C24H26ClN3O5/c25-16-11-28(20-17(29)12-32-22(16)20)24(31)19(14-4-2-1-3-5-14)15-10-18(33-21(15)23(26)30)13-6-8-27-9-7-13/h6-10,14,16,19-20,22H,1-5,11-12H2,(H2,26,30)/t16-,19-,20+,22+/m0/s1
InChIKeyLCQBLWZNRDCRNQ-VRBBWPEWSA-N
MW471.94 g/mol
LogP2.89
Rot. Bonds5

About 3-[(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

3-[(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 140695395) has the molecular formula C24H26ClN3O5 and a molecular weight of 471.94 g/mol. Its IUPAC name is 3-[(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 Name3-[(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 CID140695395
Molecular FormulaC24H26ClN3O5
Molecular Weight471.94 g/mol
Exact Mass471.16
IUPAC Name3-[(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
SMILESNC(=O)c1oc(-c2ccncc2)cc1[C@@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1
InChIInChI=1S/C24H26ClN3O5/c25-16-11-28(20-17(29)12-32-22(16)20)24(31)19(14-4-2-1-3-5-14)15-10-18(33-21(15)23(26)30)13-6-8-27-9-7-13/h6-10,14,16,19-20,22H,1-5,11-12H2,(H2,26,30)/t16-,19-,20+,22+/m0/s1
InChIKeyLCQBLWZNRDCRNQ-VRBBWPEWSA-N
XLogP2.89
TPSA115.73 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 ≤ 52.89
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 3-[(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 3-[(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 140695395) is 3-[(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 3-[(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 3-[(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 NC(=O)c1oc(-c2ccncc2)cc1[C@@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1.
What is the InChIKey of 3-[(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 LCQBLWZNRDCRNQ-VRBBWPEWSA-N. The full InChI is InChI=1S/C24H26ClN3O5/c25-16-11-28(20-17(29)12-32-22(16)20)24(31)19(14-4-2-1-3-5-14)15-10-18(33-21(15)23(26)30)13-6-8-27-9-7-13/h6-10,14,16,19-20,22H,1-5,11-12H2,(H2,26,30)/t16-,19-,20+,22+/m0/s1.
What are the key properties of 3-[(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?
3-[(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 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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 140695395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).