tert-butyl N-[2-[(2S)-4-[(2S)-1-naphthalen-2-yl-3-oxobutan-2-yl]-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]ethyl]carbamate

C31H38N4O7S — CID 160609957

IUPACtert-butyl N-[2-[(2S)-4-[(2S)-1-naphthalen-2-yl-3-oxobutan-2-yl]-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]ethyl]carbamate
SMILESCC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](CCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H38N4O7S/c1-22(36)28(20-23-13-14-24-9-5-6-10-25(24)19-23)33-17-18-34(26(21-33)15-16-32-30(37)42-31(2,3)4)43(40,41)29-12-8-7-11-27(29)35(38)39/h5-14,19,26,28H,15-18,20-21H2,1-4H3,(H,32,37)/t26-,28-/m0/s1
InChIKeyRFJOQKXNQOZKLQ-XCZPVHLTSA-N
MW610.73 g/mol
LogP4.54
Rot. Bonds10

About tert-butyl N-[2-[(2S)-4-[(2S)-1-naphthalen-2-yl-3-oxobutan-2-yl]-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]ethyl]carbamate

tert-butyl N-[2-[(2S)-4-[(2S)-1-naphthalen-2-yl-3-oxobutan-2-yl]-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]ethyl]carbamate (PubChem CID 160609957) has the molecular formula C31H38N4O7S and a molecular weight of 610.73 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S)-4-[(2S)-1-naphthalen-2-yl-3-oxobutan-2-yl]-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2S)-4-[(2S)-1-naphthalen-2-yl-3-oxobutan-2-yl]-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]ethyl]carbamate
PubChem CID160609957
Molecular FormulaC31H38N4O7S
Molecular Weight610.73 g/mol
Exact Mass610.25
IUPAC Nametert-butyl N-[2-[(2S)-4-[(2S)-1-naphthalen-2-yl-3-oxobutan-2-yl]-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]ethyl]carbamate
SMILESCC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](CCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H38N4O7S/c1-22(36)28(20-23-13-14-24-9-5-6-10-25(24)19-23)33-17-18-34(26(21-33)15-16-32-30(37)42-31(2,3)4)43(40,41)29-12-8-7-11-27(29)35(38)39/h5-14,19,26,28H,15-18,20-21H2,1-4H3,(H,32,37)/t26-,28-/m0/s1
InChIKeyRFJOQKXNQOZKLQ-XCZPVHLTSA-N
XLogP4.54
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.73
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(3S)-3-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 126559217
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
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,5S)-3,5-dimethyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propanoate
CID 126559753
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
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-[4-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-(2-nitrophenyl)sulfonylamino]butyl]carbamate
CID 11549345
methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 126560510
methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 126560515
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S)-4-[(2S)-1-naphthalen-2-yl-3-oxobutan-2-yl]-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]ethyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[2-[(2S)-4-[(2S)-1-naphthalen-2-yl-3-oxobutan-2-yl]-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2S)-4-[(2S)-1-naphthalen-2-yl-3-oxobutan-2-yl]-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2S)-4-[(2S)-1-naphthalen-2-yl-3-oxobutan-2-yl]-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]ethyl]carbamate is CC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](CCNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[2-[(2S)-4-[(2S)-1-naphthalen-2-yl-3-oxobutan-2-yl]-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]ethyl]carbamate?
The InChIKey is RFJOQKXNQOZKLQ-XCZPVHLTSA-N. The full InChI is InChI=1S/C31H38N4O7S/c1-22(36)28(20-23-13-14-24-9-5-6-10-25(24)19-23)33-17-18-34(26(21-33)15-16-32-30(37)42-31(2,3)4)43(40,41)29-12-8-7-11-27(29)35(38)39/h5-14,19,26,28H,15-18,20-21H2,1-4H3,(H,32,37)/t26-,28-/m0/s1.
What are the key properties of tert-butyl N-[2-[(2S)-4-[(2S)-1-naphthalen-2-yl-3-oxobutan-2-yl]-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]ethyl]carbamate?
tert-butyl N-[2-[(2S)-4-[(2S)-1-naphthalen-2-yl-3-oxobutan-2-yl]-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]ethyl]carbamate has a molecular weight of 610.73 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2S)-4-[(2S)-1-naphthalen-2-yl-3-oxobutan-2-yl]-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]ethyl]carbamate is sourced from PubChem (CID 160609957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).