N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide

C26H36N4O4 — CID 24782684

IUPACN-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
SMILESCC(C)(C)[C@H](NC(=O)c1ccc(N2CCN(C3CC3)CC2)cc1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C26H36N4O4/c1-26(2,3)23(25(33)30-11-10-21-22(30)20(31)16-34-21)27-24(32)17-4-6-18(7-5-17)28-12-14-29(15-13-28)19-8-9-19/h4-7,19,21-23H,8-16H2,1-3H3,(H,27,32)/t21-,22-,23-/m1/s1
InChIKeyZJIKCGDQBSIYHE-DNVJHFABSA-N
MW468.60 g/mol
LogP1.68
Rot. Bonds5

About N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide

N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide (PubChem CID 24782684) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
PubChem CID24782684
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC NameN-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
SMILESCC(C)(C)[C@H](NC(=O)c1ccc(N2CCN(C3CC3)CC2)cc1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C26H36N4O4/c1-26(2,3)23(25(33)30-11-10-21-22(30)20(31)16-34-21)27-24(32)17-4-6-18(7-5-17)28-12-14-29(15-13-28)19-8-9-19/h4-7,19,21-23H,8-16H2,1-3H3,(H,27,32)/t21-,22-,23-/m1/s1
InChIKeyZJIKCGDQBSIYHE-DNVJHFABSA-N
XLogP1.68
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 23654093
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 24782192
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide;sulfane
CID 160844339
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
CID 24759822
N-[(2S)-1-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
CID 68512652
N-[(2S)-1-[(3aS,6R,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide
CID 68508688
N-[(2S)-1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
CID 68512656
N-[(2S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
CID 68512143
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(1-methylpiperidin-4-yl)benzamide
CID 24782190
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 24782440
N-[(2S)-1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 25003330
N-[1-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 67048371

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide (CID 24782684) is N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide is CC(C)(C)[C@H](NC(=O)c1ccc(N2CCN(C3CC3)CC2)cc1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21.
What is the InChIKey of N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide?
The InChIKey is ZJIKCGDQBSIYHE-DNVJHFABSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-26(2,3)23(25(33)30-11-10-21-22(30)20(31)16-34-21)27-24(32)17-4-6-18(7-5-17)28-12-14-29(15-13-28)19-8-9-19/h4-7,19,21-23H,8-16H2,1-3H3,(H,27,32)/t21-,22-,23-/m1/s1.
What are the key properties of N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide?
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide has a molecular weight of 468.60 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide is sourced from PubChem (CID 24782684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).