tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazin-1-yl]butan-2-yl]carbamate

C31H38N4O4S — CID 54240677

IUPACtert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazin-1-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ccc(C(=O)CSc3ccnc4ccccc34)cc2)CC1
InChIInChI=1S/C31H38N4O4S/c1-21(2)28(33-30(38)39-31(3,4)5)29(37)35-18-16-34(17-19-35)23-12-10-22(11-13-23)26(36)20-40-27-14-15-32-25-9-7-6-8-24(25)27/h6-15,21,28H,16-20H2,1-5H3,(H,33,38)/t28-/m0/s1
InChIKeyQPTWYVXKXCKUCC-NDEPHWFRSA-N
MW562.74 g/mol
LogP5.41
Rot. Bonds8

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazin-1-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazin-1-yl]butan-2-yl]carbamate (PubChem CID 54240677) has the molecular formula C31H38N4O4S and a molecular weight of 562.74 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazin-1-yl]butan-2-yl]carbamate
PubChem CID54240677
Molecular FormulaC31H38N4O4S
Molecular Weight562.74 g/mol
Exact Mass562.26
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazin-1-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ccc(C(=O)CSc3ccnc4ccccc34)cc2)CC1
InChIInChI=1S/C31H38N4O4S/c1-21(2)28(33-30(38)39-31(3,4)5)29(37)35-18-16-34(17-19-35)23-12-10-22(11-13-23)26(36)20-40-27-14-15-32-25-9-7-6-8-24(25)27/h6-15,21,28H,16-20H2,1-5H3,(H,33,38)/t28-/m0/s1
InChIKeyQPTWYVXKXCKUCC-NDEPHWFRSA-N
XLogP5.41
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazin-1-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazin-1-yl]butan-2-yl]carbamate (CID 54240677) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazin-1-yl]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ccc(C(=O)CSc3ccnc4ccccc34)cc2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazin-1-yl]butan-2-yl]carbamate?
The InChIKey is QPTWYVXKXCKUCC-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H38N4O4S/c1-21(2)28(33-30(38)39-31(3,4)5)29(37)35-18-16-34(17-19-35)23-12-10-22(11-13-23)26(36)20-40-27-14-15-32-25-9-7-6-8-24(25)27/h6-15,21,28H,16-20H2,1-5H3,(H,33,38)/t28-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazin-1-yl]butan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazin-1-yl]butan-2-yl]carbamate has a molecular weight of 562.74 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 54240677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).