(2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(3-fluoro-5-methylthiophen-2-yl)-N,N-dimethylacetamide

C26H32FN3O3S — CID 57439038

IUPAC(2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(3-fluoro-5-methylthiophen-2-yl)-N,N-dimethylacetamide
SMILESCc1cc(F)c([C@H](C(=O)N(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)s1
InChIInChI=1S/C26H32FN3O3S/c1-14(2)10-20-24(31)28-21(18-12-16-8-6-7-9-17(16)13-18)25(32)30(20)22(26(33)29(4)5)23-19(27)11-15(3)34-23/h6-9,11,14,18,20-22H,10,12-13H2,1-5H3,(H,28,31)/t20-,21-,22-/m1/s1
InChIKeyBBQBVBIQXFKUPK-YPAWHYETSA-N
MW485.63 g/mol
LogP3.48
Rot. Bonds6

About (2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(3-fluoro-5-methylthiophen-2-yl)-N,N-dimethylacetamide

(2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(3-fluoro-5-methylthiophen-2-yl)-N,N-dimethylacetamide (PubChem CID 57439038) has the molecular formula C26H32FN3O3S and a molecular weight of 485.63 g/mol. Its IUPAC name is (2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(3-fluoro-5-methylthiophen-2-yl)-N,N-dimethylacetamide.

Molecular Properties

Compound Name(2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(3-fluoro-5-methylthiophen-2-yl)-N,N-dimethylacetamide
PubChem CID57439038
Molecular FormulaC26H32FN3O3S
Molecular Weight485.63 g/mol
Exact Mass485.21
IUPAC Name(2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(3-fluoro-5-methylthiophen-2-yl)-N,N-dimethylacetamide
SMILESCc1cc(F)c([C@H](C(=O)N(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)s1
InChIInChI=1S/C26H32FN3O3S/c1-14(2)10-20-24(31)28-21(18-12-16-8-6-7-9-17(16)13-18)25(32)30(20)22(26(33)29(4)5)23-19(27)11-15(3)34-23/h6-9,11,14,18,20-22H,10,12-13H2,1-5H3,(H,28,31)/t20-,21-,22-/m1/s1
InChIKeyBBQBVBIQXFKUPK-YPAWHYETSA-N
XLogP3.48
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(3-fluoro-5-methylthiophen-2-yl)-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(3-fluoro-5-methylthiophen-2-yl)-N,N-dimethylacetamide?
The IUPAC name of (2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(3-fluoro-5-methylthiophen-2-yl)-N,N-dimethylacetamide (CID 57439038) is (2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(3-fluoro-5-methylthiophen-2-yl)-N,N-dimethylacetamide.
What is the SMILES notation for (2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(3-fluoro-5-methylthiophen-2-yl)-N,N-dimethylacetamide?
The canonical SMILES for (2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(3-fluoro-5-methylthiophen-2-yl)-N,N-dimethylacetamide is Cc1cc(F)c([C@H](C(=O)N(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)s1.
What is the InChIKey of (2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(3-fluoro-5-methylthiophen-2-yl)-N,N-dimethylacetamide?
The InChIKey is BBQBVBIQXFKUPK-YPAWHYETSA-N. The full InChI is InChI=1S/C26H32FN3O3S/c1-14(2)10-20-24(31)28-21(18-12-16-8-6-7-9-17(16)13-18)25(32)30(20)22(26(33)29(4)5)23-19(27)11-15(3)34-23/h6-9,11,14,18,20-22H,10,12-13H2,1-5H3,(H,28,31)/t20-,21-,22-/m1/s1.
What are the key properties of (2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(3-fluoro-5-methylthiophen-2-yl)-N,N-dimethylacetamide?
(2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(3-fluoro-5-methylthiophen-2-yl)-N,N-dimethylacetamide has a molecular weight of 485.63 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(3-fluoro-5-methylthiophen-2-yl)-N,N-dimethylacetamide is sourced from PubChem (CID 57439038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).