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-pyrimidin-5-ylfuran-2-carboxamide

C23H25ClN4O5 — CID 118468628

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-pyrimidin-5-ylfuran-2-carboxamide
SMILESO=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccc(-c2cncnc2)o1
InChIInChI=1S/C23H25ClN4O5/c24-15-10-28(20-16(29)11-32-21(15)20)23(31)19(13-4-2-1-3-5-13)27-22(30)18-7-6-17(33-18)14-8-25-12-26-9-14/h6-9,12-13,15,19-21H,1-5,10-11H2,(H,27,30)/t15-,19-,20+,21+/m0/s1
InChIKeyBVKBZERLIAEOOG-JWOSDPRPSA-N
MW472.93 g/mol
LogP2.20
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-pyrimidin-5-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-pyrimidin-5-ylfuran-2-carboxamide (PubChem CID 118468628) has the molecular formula C23H25ClN4O5 and a molecular weight of 472.93 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-pyrimidin-5-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-pyrimidin-5-ylfuran-2-carboxamide
PubChem CID118468628
Molecular FormulaC23H25ClN4O5
Molecular Weight472.93 g/mol
Exact Mass472.15
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-pyrimidin-5-ylfuran-2-carboxamide
SMILESO=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccc(-c2cncnc2)o1
InChIInChI=1S/C23H25ClN4O5/c24-15-10-28(20-16(29)11-32-21(15)20)23(31)19(13-4-2-1-3-5-13)27-22(30)18-7-6-17(33-18)14-8-25-12-26-9-14/h6-9,12-13,15,19-21H,1-5,10-11H2,(H,27,30)/t15-,19-,20+,21+/m0/s1
InChIKeyBVKBZERLIAEOOG-JWOSDPRPSA-N
XLogP2.20
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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-pyrimidin-5-ylfuran-2-carboxamide with MolForge

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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-pyrimidin-5-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-pyrimidin-5-ylfuran-2-carboxamide (CID 118468628) 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-pyrimidin-5-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-pyrimidin-5-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-pyrimidin-5-ylfuran-2-carboxamide is O=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccc(-c2cncnc2)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-pyrimidin-5-ylfuran-2-carboxamide?
The InChIKey is BVKBZERLIAEOOG-JWOSDPRPSA-N. The full InChI is InChI=1S/C23H25ClN4O5/c24-15-10-28(20-16(29)11-32-21(15)20)23(31)19(13-4-2-1-3-5-13)27-22(30)18-7-6-17(33-18)14-8-25-12-26-9-14/h6-9,12-13,15,19-21H,1-5,10-11H2,(H,27,30)/t15-,19-,20+,21+/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-pyrimidin-5-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-pyrimidin-5-ylfuran-2-carboxamide has a molecular weight of 472.93 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-pyrimidin-5-ylfuran-2-carboxamide is sourced from PubChem (CID 118468628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).