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

C29H42N4O4 — CID 140563650

IUPAC2-[(1S)-2-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide
SMILESCCCN1CCN(c2ccc(C(N)=O)c([C@@H](C(=O)N3C[C@@H](CC)[C@H]4OCC(=O)[C@H]43)C3CCCC3)c2)CC1
InChIInChI=1S/C29H42N4O4/c1-3-11-31-12-14-32(15-13-31)21-9-10-22(28(30)35)23(16-21)25(20-7-5-6-8-20)29(36)33-17-19(4-2)27-26(33)24(34)18-37-27/h9-10,16,19-20,25-27H,3-8,11-15,17-18H2,1-2H3,(H2,30,35)/t19-,25+,26-,27-/m1/s1
InChIKeyAKSWQXROUJSVLG-CRERUNJKSA-N
MW510.68 g/mol
LogP2.80
Rot. Bonds8

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

2-[(1S)-2-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide (PubChem CID 140563650) has the molecular formula C29H42N4O4 and a molecular weight of 510.68 g/mol. Its IUPAC name is 2-[(1S)-2-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name2-[(1S)-2-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide
PubChem CID140563650
Molecular FormulaC29H42N4O4
Molecular Weight510.68 g/mol
Exact Mass510.32
IUPAC Name2-[(1S)-2-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide
SMILESCCCN1CCN(c2ccc(C(N)=O)c([C@@H](C(=O)N3C[C@@H](CC)[C@H]4OCC(=O)[C@H]43)C3CCCC3)c2)CC1
InChIInChI=1S/C29H42N4O4/c1-3-11-31-12-14-32(15-13-31)21-9-10-22(28(30)35)23(16-21)25(20-7-5-6-8-20)29(36)33-17-19(4-2)27-26(33)24(34)18-37-27/h9-10,16,19-20,25-27H,3-8,11-15,17-18H2,1-2H3,(H2,30,35)/t19-,25+,26-,27-/m1/s1
InChIKeyAKSWQXROUJSVLG-CRERUNJKSA-N
XLogP2.80
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide?
The IUPAC name of 2-[(1S)-2-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide (CID 140563650) is 2-[(1S)-2-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide.
What is the SMILES notation for 2-[(1S)-2-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide?
The canonical SMILES for 2-[(1S)-2-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide is CCCN1CCN(c2ccc(C(N)=O)c([C@@H](C(=O)N3C[C@@H](CC)[C@H]4OCC(=O)[C@H]43)C3CCCC3)c2)CC1.
What is the InChIKey of 2-[(1S)-2-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide?
The InChIKey is AKSWQXROUJSVLG-CRERUNJKSA-N. The full InChI is InChI=1S/C29H42N4O4/c1-3-11-31-12-14-32(15-13-31)21-9-10-22(28(30)35)23(16-21)25(20-7-5-6-8-20)29(36)33-17-19(4-2)27-26(33)24(34)18-37-27/h9-10,16,19-20,25-27H,3-8,11-15,17-18H2,1-2H3,(H2,30,35)/t19-,25+,26-,27-/m1/s1.
What are the key properties of 2-[(1S)-2-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide?
2-[(1S)-2-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide has a molecular weight of 510.68 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide is sourced from PubChem (CID 140563650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).