(2R)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide

C28H43N3O5S2 — CID 10483039

IUPAC(2R)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@H](N)CCS(C)(=O)=O)C2
InChIInChI=1S/C28H43N3O5S2/c1-26(2)21-9-12-28(26,24(18-21)30-25(32)23(29)10-17-37(3,33)34)19-38(35,36)31-15-13-27(14-16-31)11-8-20-6-4-5-7-22(20)27/h4-7,21,23-24H,8-19,29H2,1-3H3,(H,30,32)/t21-,23-,24+,28-/m1/s1
InChIKeySOXQJPCRICFUHO-FFMLRLECSA-N
MW565.80 g/mol
LogP2.37
Rot. Bonds8

About (2R)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide

(2R)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide (PubChem CID 10483039) has the molecular formula C28H43N3O5S2 and a molecular weight of 565.80 g/mol. Its IUPAC name is (2R)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide
PubChem CID10483039
Molecular FormulaC28H43N3O5S2
Molecular Weight565.80 g/mol
Exact Mass565.26
IUPAC Name(2R)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@H](N)CCS(C)(=O)=O)C2
InChIInChI=1S/C28H43N3O5S2/c1-26(2)21-9-12-28(26,24(18-21)30-25(32)23(29)10-17-37(3,33)34)19-38(35,36)31-15-13-27(14-16-31)11-8-20-6-4-5-7-22(20)27/h4-7,21,23-24H,8-19,29H2,1-3H3,(H,30,32)/t21-,23-,24+,28-/m1/s1
InChIKeySOXQJPCRICFUHO-FFMLRLECSA-N
XLogP2.37
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.80
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide with MolForge

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Related Compounds

N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 11755934
(2S)-2-amino-N-[(1R,2S,4R)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide
CID 98104674
N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylacetamide
CID 10414380
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]urea
CID 10030575
(1S,2R,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 10386472
(2R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 70073095
(2R)-2-[[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 10349571
1'-[[(1S,4R)-7,7-dimethyl-2-nitroso-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]spiro[1,2-dihydroindene-3,4'-piperidine]
CID 91929295
(2S)-2-(2-aminoethylamino)-N-[7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide
CID 57108231
N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-2-(1-methylimidazol-4-yl)-N-(2-methylsulfonylethyl)acetamide
CID 11764606
(2S)-N-[(1S,2S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonyl-2-(oxan-4-ylamino)butanamide
CID 14981578
3-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione
CID 10482919

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide?
The IUPAC name of (2R)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide (CID 10483039) is (2R)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide?
The canonical SMILES for (2R)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@H](N)CCS(C)(=O)=O)C2.
What is the InChIKey of (2R)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide?
The InChIKey is SOXQJPCRICFUHO-FFMLRLECSA-N. The full InChI is InChI=1S/C28H43N3O5S2/c1-26(2)21-9-12-28(26,24(18-21)30-25(32)23(29)10-17-37(3,33)34)19-38(35,36)31-15-13-27(14-16-31)11-8-20-6-4-5-7-22(20)27/h4-7,21,23-24H,8-19,29H2,1-3H3,(H,30,32)/t21-,23-,24+,28-/m1/s1.
What are the key properties of (2R)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide?
(2R)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide has a molecular weight of 565.80 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide is sourced from PubChem (CID 10483039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).