N-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-acetamidobenzamide

C24H31N3O5 — CID 69007030

IUPACN-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-acetamidobenzamide
SMILESCC(=O)Nc1ccc(C(=O)N[C@H](C(=O)N2C[C@@H](C)[C@H]3OCC(=O)[C@H]32)C2(C)CCCC2)cc1
InChIInChI=1S/C24H31N3O5/c1-14-12-27(19-18(29)13-32-20(14)19)23(31)21(24(3)10-4-5-11-24)26-22(30)16-6-8-17(9-7-16)25-15(2)28/h6-9,14,19-21H,4-5,10-13H2,1-3H3,(H,25,28)(H,26,30)/t14-,19-,20-,21-/m1/s1
InChIKeyUVMRAWVEKLKMFU-AVQSHMDHSA-N
MW441.53 g/mol
LogP2.14
Rot. Bonds5

About N-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-acetamidobenzamide

N-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-acetamidobenzamide (PubChem CID 69007030) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-acetamidobenzamide.

Molecular Properties

Compound NameN-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-acetamidobenzamide
PubChem CID69007030
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC NameN-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-acetamidobenzamide
SMILESCC(=O)Nc1ccc(C(=O)N[C@H](C(=O)N2C[C@@H](C)[C@H]3OCC(=O)[C@H]32)C2(C)CCCC2)cc1
InChIInChI=1S/C24H31N3O5/c1-14-12-27(19-18(29)13-32-20(14)19)23(31)21(24(3)10-4-5-11-24)26-22(30)16-6-8-17(9-7-16)25-15(2)28/h6-9,14,19-21H,4-5,10-13H2,1-3H3,(H,25,28)(H,26,30)/t14-,19-,20-,21-/m1/s1
InChIKeyUVMRAWVEKLKMFU-AVQSHMDHSA-N
XLogP2.14
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(3aS,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-(2-methylpropanoylamino)benzamide
CID 69004872
N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-sulfamoylbenzamide
CID 44538307
N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 44538205
N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 44538613
N-[1-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-acetamidobenzamide
CID 69005866
N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-[1-(iodomethyl)cyclopentyl]-2-oxoethyl]-4-(2-methylpropanoylamino)benzamide
CID 69003673
N-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-3-imidazol-1-ylbenzamide
CID 69095081
N-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-2-amino-1,3-benzothiazole-6-carboxamide
CID 44539419
N-[(2S)-1-[(3aS)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide;ethene
CID 143391145
N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-2-oxo-1,3-dihydroindole-6-carboxamide
CID 44539600
N-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 44539219
N-[1-[(3aS,6S,6aR)-6-tert-butyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 67048506

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-acetamidobenzamide?
The IUPAC name of N-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-acetamidobenzamide (CID 69007030) is N-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-acetamidobenzamide.
What is the SMILES notation for N-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-acetamidobenzamide?
The canonical SMILES for N-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-acetamidobenzamide is CC(=O)Nc1ccc(C(=O)N[C@H](C(=O)N2C[C@@H](C)[C@H]3OCC(=O)[C@H]32)C2(C)CCCC2)cc1.
What is the InChIKey of N-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-acetamidobenzamide?
The InChIKey is UVMRAWVEKLKMFU-AVQSHMDHSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-14-12-27(19-18(29)13-32-20(14)19)23(31)21(24(3)10-4-5-11-24)26-22(30)16-6-8-17(9-7-16)25-15(2)28/h6-9,14,19-21H,4-5,10-13H2,1-3H3,(H,25,28)(H,26,30)/t14-,19-,20-,21-/m1/s1.
What are the key properties of N-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-acetamidobenzamide?
N-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-acetamidobenzamide has a molecular weight of 441.53 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-acetamidobenzamide is sourced from PubChem (CID 69007030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).