tert-butyl N-[(2S)-1-[[3-(2-amino-6-methylsulfanylpyrimidin-4-yl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C22H31N5O5S2 — CID 134189952

IUPACtert-butyl N-[(2S)-1-[[3-(2-amino-6-methylsulfanylpyrimidin-4-yl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCSc1cc(-c2cccc(S(=O)(=O)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c2)nc(N)n1
InChIInChI=1S/C22H31N5O5S2/c1-13(2)10-17(25-21(29)32-22(3,4)5)19(28)27-34(30,31)15-9-7-8-14(11-15)16-12-18(33-6)26-20(23)24-16/h7-9,11-13,17H,10H2,1-6H3,(H,25,29)(H,27,28)(H2,23,24,26)/t17-/m0/s1
InChIKeyLIDKAPUMTXGOSN-KRWDZBQOSA-N
MW509.65 g/mol
LogP3.19
Rot. Bonds8

About tert-butyl N-[(2S)-1-[[3-(2-amino-6-methylsulfanylpyrimidin-4-yl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[3-(2-amino-6-methylsulfanylpyrimidin-4-yl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 134189952) has the molecular formula C22H31N5O5S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[3-(2-amino-6-methylsulfanylpyrimidin-4-yl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[3-(2-amino-6-methylsulfanylpyrimidin-4-yl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID134189952
Molecular FormulaC22H31N5O5S2
Molecular Weight509.65 g/mol
Exact Mass509.18
IUPAC Nametert-butyl N-[(2S)-1-[[3-(2-amino-6-methylsulfanylpyrimidin-4-yl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCSc1cc(-c2cccc(S(=O)(=O)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c2)nc(N)n1
InChIInChI=1S/C22H31N5O5S2/c1-13(2)10-17(25-21(29)32-22(3,4)5)19(28)27-34(30,31)15-9-7-8-14(11-15)16-12-18(33-6)26-20(23)24-16/h7-9,11-13,17H,10H2,1-6H3,(H,25,29)(H,27,28)(H2,23,24,26)/t17-/m0/s1
InChIKeyLIDKAPUMTXGOSN-KRWDZBQOSA-N
XLogP3.19
TPSA153.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 166181956
tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[3-(2-oxo-1H-pyrimidin-6-yl)phenyl]sulfonylamino]pentan-2-yl]carbamate
CID 134189935
tert-butyl N-[(2S)-1-[[3-(2-chloropyrimidin-4-yl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[3-(2-oxo-1H-pyrimidin-6-yl)phenyl]sulfonylamino]pentan-2-yl]carbamate
CID 157357508
tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate
CID 122490820
(2S)-2-amino-N-[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonyl-2-cyclopropylacetamide
CID 122490773
tert-butyl N-[(2S)-1-[[3-(5-acetylfuran-2-yl)phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 59438329
tert-butyl N-[(2S)-1-[[amino-(3-cyanophenyl)-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 156791455
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
tert-butyl N-[1-[4-[[(2S)-1-(benzenesulfonamido)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate
CID 126658485
tert-butyl N-[(2S)-1-[[tert-butyl(diphenyl)silyl]oxyamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10576853
tert-butyl N-[(2S)-1-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-3-oxobutan-2-yl]carbamate
CID 88958349
tert-butyl N-[4-methyl-1-(naphthalen-2-ylsulfinylamino)-1-oxopentan-2-yl]carbamate
CID 146354391

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[3-(2-amino-6-methylsulfanylpyrimidin-4-yl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[3-(2-amino-6-methylsulfanylpyrimidin-4-yl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 134189952) is tert-butyl N-[(2S)-1-[[3-(2-amino-6-methylsulfanylpyrimidin-4-yl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[3-(2-amino-6-methylsulfanylpyrimidin-4-yl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[3-(2-amino-6-methylsulfanylpyrimidin-4-yl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CSc1cc(-c2cccc(S(=O)(=O)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c2)nc(N)n1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[3-(2-amino-6-methylsulfanylpyrimidin-4-yl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is LIDKAPUMTXGOSN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31N5O5S2/c1-13(2)10-17(25-21(29)32-22(3,4)5)19(28)27-34(30,31)15-9-7-8-14(11-15)16-12-18(33-6)26-20(23)24-16/h7-9,11-13,17H,10H2,1-6H3,(H,25,29)(H,27,28)(H2,23,24,26)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[3-(2-amino-6-methylsulfanylpyrimidin-4-yl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[3-(2-amino-6-methylsulfanylpyrimidin-4-yl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 509.65 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[3-(2-amino-6-methylsulfanylpyrimidin-4-yl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 134189952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).