N-[(2S)-1-[(3aS,6R,6aR)-6-(2-methylprop-1-enyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

C31H40FN5O4S — CID 58149471

IUPACN-[(2S)-1-[(3aS,6R,6aR)-6-(2-methylprop-1-enyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
SMILESCC(C)=C[C@@H]1CN(C(=O)[C@H](CC(C)C)NC(=O)c2ccc(-c3nc(N4CCN(C)CC4)sc3F)cc2)[C@@H]2C(=O)CO[C@H]12
InChIInChI=1S/C31H40FN5O4S/c1-18(2)14-22-16-37(26-24(38)17-41-27(22)26)30(40)23(15-19(3)4)33-29(39)21-8-6-20(7-9-21)25-28(32)42-31(34-25)36-12-10-35(5)11-13-36/h6-9,14,19,22-23,26-27H,10-13,15-17H2,1-5H3,(H,33,39)/t22-,23+,26-,27-/m1/s1
InChIKeyUTDIUZBVSSNGOU-QGNCETNGSA-N
MW597.76 g/mol
LogP3.61
Rot. Bonds8

About N-[(2S)-1-[(3aS,6R,6aR)-6-(2-methylprop-1-enyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

N-[(2S)-1-[(3aS,6R,6aR)-6-(2-methylprop-1-enyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 58149471) has the molecular formula C31H40FN5O4S and a molecular weight of 597.76 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6R,6aR)-6-(2-methylprop-1-enyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3aS,6R,6aR)-6-(2-methylprop-1-enyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
PubChem CID58149471
Molecular FormulaC31H40FN5O4S
Molecular Weight597.76 g/mol
Exact Mass597.28
IUPAC NameN-[(2S)-1-[(3aS,6R,6aR)-6-(2-methylprop-1-enyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
SMILESCC(C)=C[C@@H]1CN(C(=O)[C@H](CC(C)C)NC(=O)c2ccc(-c3nc(N4CCN(C)CC4)sc3F)cc2)[C@@H]2C(=O)CO[C@H]12
InChIInChI=1S/C31H40FN5O4S/c1-18(2)14-22-16-37(26-24(38)17-41-27(22)26)30(40)23(15-19(3)4)33-29(39)21-8-6-20(7-9-21)25-28(32)42-31(34-25)36-12-10-35(5)11-13-36/h6-9,14,19,22-23,26-27H,10-13,15-17H2,1-5H3,(H,33,39)/t22-,23+,26-,27-/m1/s1
InChIKeyUTDIUZBVSSNGOU-QGNCETNGSA-N
XLogP3.61
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.76
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aS,6R,6aR)-6-(2-methylprop-1-enyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N-[(2S)-1-[(3aS,6R,6aR)-6-(2-methylprop-1-enyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 58149471) is N-[(2S)-1-[(3aS,6R,6aR)-6-(2-methylprop-1-enyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[(3aS,6R,6aR)-6-(2-methylprop-1-enyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[(3aS,6R,6aR)-6-(2-methylprop-1-enyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is CC(C)=C[C@@H]1CN(C(=O)[C@H](CC(C)C)NC(=O)c2ccc(-c3nc(N4CCN(C)CC4)sc3F)cc2)[C@@H]2C(=O)CO[C@H]12.
What is the InChIKey of N-[(2S)-1-[(3aS,6R,6aR)-6-(2-methylprop-1-enyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?
The InChIKey is UTDIUZBVSSNGOU-QGNCETNGSA-N. The full InChI is InChI=1S/C31H40FN5O4S/c1-18(2)14-22-16-37(26-24(38)17-41-27(22)26)30(40)23(15-19(3)4)33-29(39)21-8-6-20(7-9-21)25-28(32)42-31(34-25)36-12-10-35(5)11-13-36/h6-9,14,19,22-23,26-27H,10-13,15-17H2,1-5H3,(H,33,39)/t22-,23+,26-,27-/m1/s1.
What are the key properties of N-[(2S)-1-[(3aS,6R,6aR)-6-(2-methylprop-1-enyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?
N-[(2S)-1-[(3aS,6R,6aR)-6-(2-methylprop-1-enyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 597.76 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3aS,6R,6aR)-6-(2-methylprop-1-enyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 58149471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).