tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate

C35H52N2O6S — CID 10817778

IUPACtert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate
SMILESCCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H52N2O6S/c1-10-11-12-28(33(40)43-35(5,6)7)23-27(31(38)37-30(32(39)36-8)34(2,3)4)18-15-24-13-16-25(17-14-24)26-19-21-29(22-20-26)44(9,41)42/h13-14,16-17,19-22,27-28,30H,10-12,15,18,23H2,1-9H3,(H,36,39)(H,37,38)/t27-,28+,30-/m1/s1
InChIKeyWDDVYNMVDDZYPX-OYKXOOMRSA-N
MW628.88 g/mol
LogP6.12
Rot. Bonds14

About tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate

tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate (PubChem CID 10817778) has the molecular formula C35H52N2O6S and a molecular weight of 628.88 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate
PubChem CID10817778
Molecular FormulaC35H52N2O6S
Molecular Weight628.88 g/mol
Exact Mass628.35
IUPAC Nametert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate
SMILESCCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H52N2O6S/c1-10-11-12-28(33(40)43-35(5,6)7)23-27(31(38)37-30(32(39)36-8)34(2,3)4)18-15-24-13-16-25(17-14-24)26-19-21-29(22-20-26)44(9,41)42/h13-14,16-17,19-22,27-28,30H,10-12,15,18,23H2,1-9H3,(H,36,39)(H,37,38)/t27-,28+,30-/m1/s1
InChIKeyWDDVYNMVDDZYPX-OYKXOOMRSA-N
XLogP6.12
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.88
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate?
The IUPAC name of tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate (CID 10817778) is tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate.
What is the SMILES notation for tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate?
The canonical SMILES for tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate is CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate?
The InChIKey is WDDVYNMVDDZYPX-OYKXOOMRSA-N. The full InChI is InChI=1S/C35H52N2O6S/c1-10-11-12-28(33(40)43-35(5,6)7)23-27(31(38)37-30(32(39)36-8)34(2,3)4)18-15-24-13-16-25(17-14-24)26-19-21-29(22-20-26)44(9,41)42/h13-14,16-17,19-22,27-28,30H,10-12,15,18,23H2,1-9H3,(H,36,39)(H,37,38)/t27-,28+,30-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate?
tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate has a molecular weight of 628.88 g/mol, XLogP of 6.12, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate is sourced from PubChem (CID 10817778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).