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

C22H26N4O5 — CID 163471754

IUPACN-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
SMILESO=C(N[C@H](C(=O)N1CC[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C22H26N4O5/c27-16-11-31-17-8-9-26(19(16)17)21(29)18(12-4-2-1-3-5-12)25-20(28)13-6-7-14-15(10-13)24-22(30)23-14/h6-7,10,12,17-19H,1-5,8-9,11H2,(H,25,28)(H2,23,24,30)/t17-,18+,19-/m1/s1
InChIKeyBXBYDZBYULLHDR-CEXWTWQISA-N
MW426.47 g/mol
LogP1.10
Rot. Bonds4

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

N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide (PubChem CID 163471754) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
PubChem CID163471754
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC NameN-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
SMILESO=C(N[C@H](C(=O)N1CC[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C22H26N4O5/c27-16-11-31-17-8-9-26(19(16)17)21(29)18(12-4-2-1-3-5-12)25-20(28)13-6-7-14-15(10-13)24-22(30)23-14/h6-7,10,12,17-19H,1-5,8-9,11H2,(H,25,28)(H2,23,24,30)/t17-,18+,19-/m1/s1
InChIKeyBXBYDZBYULLHDR-CEXWTWQISA-N
XLogP1.10
TPSA124.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-methylpiperidin-4-yl)benzamide
CID 68750847
N-[(1S)-1-cyclohexyl-2-oxo-2-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)ethyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 68780493
N-[(1S)-2-[(3aR,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 68778738
N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(tetrazol-1-yl)benzamide
CID 58101942
N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide;methane;sulfane
CID 162168263
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-cyclohexyl-1-oxopropan-2-yl]benzamide;methane;sulfane
CID 159475204
N-[2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-1,3-thiazole-2-carboxamide
CID 144949629
N-[(1S)-2-[(3aS,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-1H-indole-6-carboxamide
CID 143900816
N-[2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)-1,3-thiazole-2-carboxamide
CID 144949526
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 142154220
N-[(1S)-2-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide
CID 68512123
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-bromobenzamide
CID 142154198

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide?
The IUPAC name of N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide (CID 163471754) is N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide?
The canonical SMILES for N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide is O=C(N[C@H](C(=O)N1CC[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide?
The InChIKey is BXBYDZBYULLHDR-CEXWTWQISA-N. The full InChI is InChI=1S/C22H26N4O5/c27-16-11-31-17-8-9-26(19(16)17)21(29)18(12-4-2-1-3-5-12)25-20(28)13-6-7-14-15(10-13)24-22(30)23-14/h6-7,10,12,17-19H,1-5,8-9,11H2,(H,25,28)(H2,23,24,30)/t17-,18+,19-/m1/s1.
What are the key properties of N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide?
N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide has a molecular weight of 426.47 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide is sourced from PubChem (CID 163471754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).