N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-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

C28H40N4O5S — CID 68509693

IUPACN-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-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
SMILESCOCCN1CCN(c2ccc(C(=O)N[C@H](C(=O)N3C[C@H](SC)[C@H]4OCC(=O)[C@H]43)C3CCCC3)cc2)CC1
InChIInChI=1S/C28H40N4O5S/c1-36-16-15-30-11-13-31(14-12-30)21-9-7-20(8-10-21)27(34)29-24(19-5-3-4-6-19)28(35)32-17-23(38-2)26-25(32)22(33)18-37-26/h7-10,19,23-26H,3-6,11-18H2,1-2H3,(H,29,34)/t23-,24-,25+,26+/m0/s1
InChIKeyBRHBXDREFKTUNB-QEGGNFSNSA-N
MW544.72 g/mol
LogP1.65
Rot. Bonds9

About N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-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

N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-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 (PubChem CID 68509693) has the molecular formula C28H40N4O5S and a molecular weight of 544.72 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-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.

Molecular Properties

Compound NameN-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-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
PubChem CID68509693
Molecular FormulaC28H40N4O5S
Molecular Weight544.72 g/mol
Exact Mass544.27
IUPAC NameN-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-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
SMILESCOCCN1CCN(c2ccc(C(=O)N[C@H](C(=O)N3C[C@H](SC)[C@H]4OCC(=O)[C@H]43)C3CCCC3)cc2)CC1
InChIInChI=1S/C28H40N4O5S/c1-36-16-15-30-11-13-31(14-12-30)21-9-7-20(8-10-21)27(34)29-24(19-5-3-4-6-19)28(35)32-17-23(38-2)26-25(32)22(33)18-37-26/h7-10,19,23-26H,3-6,11-18H2,1-2H3,(H,29,34)/t23-,24-,25+,26+/m0/s1
InChIKeyBRHBXDREFKTUNB-QEGGNFSNSA-N
XLogP1.65
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.72
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-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 with MolForge

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Related Compounds

N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
CID 68512323
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-[(1S)-2-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide
CID 68508129
N-[(1S)-2-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide
CID 67049109
N-[(1S)-2-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide
CID 68510644
N-[(1S)-2-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide
CID 68510183
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-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 68511510
N-[(1S)-2-[(3aS,6S,6aR)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide
CID 25008370
N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(1-cyclopropylpiperidin-4-yl)benzamide
CID 68510498
N-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 24965610
N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 68510259
N-[(1S)-2-[(3aS,6S,6aR)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide
CID 25008888

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-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?
The IUPAC name of N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-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 (CID 68509693) is N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-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.
What is the SMILES notation for N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-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?
The canonical SMILES for N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-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 is COCCN1CCN(c2ccc(C(=O)N[C@H](C(=O)N3C[C@H](SC)[C@H]4OCC(=O)[C@H]43)C3CCCC3)cc2)CC1.
What is the InChIKey of N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-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?
The InChIKey is BRHBXDREFKTUNB-QEGGNFSNSA-N. The full InChI is InChI=1S/C28H40N4O5S/c1-36-16-15-30-11-13-31(14-12-30)21-9-7-20(8-10-21)27(34)29-24(19-5-3-4-6-19)28(35)32-17-23(38-2)26-25(32)22(33)18-37-26/h7-10,19,23-26H,3-6,11-18H2,1-2H3,(H,29,34)/t23-,24-,25+,26+/m0/s1.
What are the key properties of N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-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?
N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-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 has a molecular weight of 544.72 g/mol, XLogP of 1.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3aS,6S,6aS)-6-methylsulfanyl-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 is sourced from PubChem (CID 68509693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).