2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide

C29H44N4O4 — CID 140563753

IUPAC2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
SMILESCCC[C@@H]1CN(C(=O)[C@@H](CC(C)C)c2cc(N3CCN(CCC)CC3)ccc2C(N)=O)[C@@H]2C(=O)CO[C@H]12
InChIInChI=1S/C29H44N4O4/c1-5-7-20-17-33(26-25(34)18-37-27(20)26)29(36)24(15-19(3)4)23-16-21(8-9-22(23)28(30)35)32-13-11-31(10-6-2)12-14-32/h8-9,16,19-20,24,26-27H,5-7,10-15,17-18H2,1-4H3,(H2,30,35)/t20-,24+,26-,27-/m1/s1
InChIKeyFHLWLYGNOCGDTA-YEOGNCHCSA-N
MW512.70 g/mol
LogP3.04
Rot. Bonds10

About 2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide

2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide (PubChem CID 140563753) has the molecular formula C29H44N4O4 and a molecular weight of 512.70 g/mol. Its IUPAC name is 2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
PubChem CID140563753
Molecular FormulaC29H44N4O4
Molecular Weight512.70 g/mol
Exact Mass512.34
IUPAC Name2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
SMILESCCC[C@@H]1CN(C(=O)[C@@H](CC(C)C)c2cc(N3CCN(CCC)CC3)ccc2C(N)=O)[C@@H]2C(=O)CO[C@H]12
InChIInChI=1S/C29H44N4O4/c1-5-7-20-17-33(26-25(34)18-37-27(20)26)29(36)24(15-19(3)4)23-16-21(8-9-22(23)28(30)35)32-13-11-31(10-6-2)12-14-32/h8-9,16,19-20,24,26-27H,5-7,10-15,17-18H2,1-4H3,(H2,30,35)/t20-,24+,26-,27-/m1/s1
InChIKeyFHLWLYGNOCGDTA-YEOGNCHCSA-N
XLogP3.04
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide?
The IUPAC name of 2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide (CID 140563753) is 2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide.
What is the SMILES notation for 2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide?
The canonical SMILES for 2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide is CCC[C@@H]1CN(C(=O)[C@@H](CC(C)C)c2cc(N3CCN(CCC)CC3)ccc2C(N)=O)[C@@H]2C(=O)CO[C@H]12.
What is the InChIKey of 2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide?
The InChIKey is FHLWLYGNOCGDTA-YEOGNCHCSA-N. The full InChI is InChI=1S/C29H44N4O4/c1-5-7-20-17-33(26-25(34)18-37-27(20)26)29(36)24(15-19(3)4)23-16-21(8-9-22(23)28(30)35)32-13-11-31(10-6-2)12-14-32/h8-9,16,19-20,24,26-27H,5-7,10-15,17-18H2,1-4H3,(H2,30,35)/t20-,24+,26-,27-/m1/s1.
What are the key properties of 2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide?
2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide has a molecular weight of 512.70 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(3aS,6R,6aR)-3-oxo-6-propyl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide is sourced from PubChem (CID 140563753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).