tert-butyl (2S)-3-(6-methyl-2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate

C28H37N3O6S — CID 138659847

IUPACtert-butyl (2S)-3-(6-methyl-2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
SMILESCc1cc2c(cc1CC(C(=O)OC(C)(C)C)N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])[C@@H](C)C1)CCC2
InChIInChI=1S/C28H37N3O6S/c1-19-15-21-9-8-10-22(21)16-23(19)17-25(27(32)37-28(3,4)5)29-13-14-30(20(2)18-29)38(35,36)26-12-7-6-11-24(26)31(33)34/h6-7,11-12,15-16,20,25H,8-10,13-14,17-18H2,1-5H3/t20-,25?/m0/s1
InChIKeyHWEZSTPAGIWBCY-JINQPTGOSA-N
MW543.69 g/mol
LogP4.04
Rot. Bonds7

About tert-butyl (2S)-3-(6-methyl-2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate

tert-butyl (2S)-3-(6-methyl-2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate (PubChem CID 138659847) has the molecular formula C28H37N3O6S and a molecular weight of 543.69 g/mol. Its IUPAC name is tert-butyl (2S)-3-(6-methyl-2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(6-methyl-2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
PubChem CID138659847
Molecular FormulaC28H37N3O6S
Molecular Weight543.69 g/mol
Exact Mass543.24
IUPAC Nametert-butyl (2S)-3-(6-methyl-2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
SMILESCc1cc2c(cc1CC(C(=O)OC(C)(C)C)N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])[C@@H](C)C1)CCC2
InChIInChI=1S/C28H37N3O6S/c1-19-15-21-9-8-10-22(21)16-23(19)17-25(27(32)37-28(3,4)5)29-13-14-30(20(2)18-29)38(35,36)26-12-7-6-11-24(26)31(33)34/h6-7,11-12,15-16,20,25H,8-10,13-14,17-18H2,1-5H3/t20-,25?/m0/s1
InChIKeyHWEZSTPAGIWBCY-JINQPTGOSA-N
XLogP4.04
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-3-(2-fluoro-4,6-dimethylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 126559750
tert-butyl (2S)-2-[(3S)-3-(cyclopropylmethyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoate
CID 138660170
tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 138660279
methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 126560510
(2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 134583875
tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)butanoate
CID 138659849
tert-butyl (2S)-2-[(3S,5S)-3,5-dimethyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propanoate
CID 126559753
methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 126560515
(3S)-3-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 126559217
tert-butyl (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-(methoxymethyl)-4-(2-nitrophenyl)sulfonyl-2,6-dioxopiperazin-1-yl]propanoate
CID 138659899
tert-butyl (2S)-3-(4-tert-butylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]propanoate
CID 126559762
tert-butyl N-[2-[(2S)-4-[(2S)-1-naphthalen-2-yl-3-oxobutan-2-yl]-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]ethyl]carbamate
CID 160609957

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(6-methyl-2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate?
The IUPAC name of tert-butyl (2S)-3-(6-methyl-2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate (CID 138659847) is tert-butyl (2S)-3-(6-methyl-2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(6-methyl-2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate?
The canonical SMILES for tert-butyl (2S)-3-(6-methyl-2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate is Cc1cc2c(cc1CC(C(=O)OC(C)(C)C)N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])[C@@H](C)C1)CCC2.
What is the InChIKey of tert-butyl (2S)-3-(6-methyl-2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate?
The InChIKey is HWEZSTPAGIWBCY-JINQPTGOSA-N. The full InChI is InChI=1S/C28H37N3O6S/c1-19-15-21-9-8-10-22(21)16-23(19)17-25(27(32)37-28(3,4)5)29-13-14-30(20(2)18-29)38(35,36)26-12-7-6-11-24(26)31(33)34/h6-7,11-12,15-16,20,25H,8-10,13-14,17-18H2,1-5H3/t20-,25?/m0/s1.
What are the key properties of tert-butyl (2S)-3-(6-methyl-2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate?
tert-butyl (2S)-3-(6-methyl-2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate has a molecular weight of 543.69 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(6-methyl-2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate is sourced from PubChem (CID 138659847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).