tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[3-(2-oxo-1H-pyrimidin-6-yl)phenyl]sulfonylamino]pentan-2-yl]carbamate

C21H28N4O6S — CID 134189935

IUPACtert-butyl N-[(2S)-4-methyl-1-oxo-1-[[3-(2-oxo-1H-pyrimidin-6-yl)phenyl]sulfonylamino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1cccc(-c2ccnc(=O)[nH]2)c1
InChIInChI=1S/C21H28N4O6S/c1-13(2)11-17(24-20(28)31-21(3,4)5)18(26)25-32(29,30)15-8-6-7-14(12-15)16-9-10-22-19(27)23-16/h6-10,12-13,17H,11H2,1-5H3,(H,24,28)(H,25,26)(H,22,23,27)/t17-/m0/s1
InChIKeyITDGWCVJMCSTAD-KRWDZBQOSA-N
MW464.54 g/mol
LogP2.18
Rot. Bonds7

About tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[3-(2-oxo-1H-pyrimidin-6-yl)phenyl]sulfonylamino]pentan-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 (PubChem CID 134189935) has the molecular formula C21H28N4O6S and a molecular weight of 464.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[3-(2-oxo-1H-pyrimidin-6-yl)phenyl]sulfonylamino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-methyl-1-oxo-1-[[3-(2-oxo-1H-pyrimidin-6-yl)phenyl]sulfonylamino]pentan-2-yl]carbamate
PubChem CID134189935
Molecular FormulaC21H28N4O6S
Molecular Weight464.54 g/mol
Exact Mass464.17
IUPAC Nametert-butyl N-[(2S)-4-methyl-1-oxo-1-[[3-(2-oxo-1H-pyrimidin-6-yl)phenyl]sulfonylamino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1cccc(-c2ccnc(=O)[nH]2)c1
InChIInChI=1S/C21H28N4O6S/c1-13(2)11-17(24-20(28)31-21(3,4)5)18(26)25-32(29,30)15-8-6-7-14(12-15)16-9-10-22-19(27)23-16/h6-10,12-13,17H,11H2,1-5H3,(H,24,28)(H,25,26)(H,22,23,27)/t17-/m0/s1
InChIKeyITDGWCVJMCSTAD-KRWDZBQOSA-N
XLogP2.18
TPSA147.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[3-(2-oxo-1H-pyrimidin-6-yl)phenyl]sulfonylamino]pentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 166181956
tert-butyl N-[(2S)-1-[[3-(2-amino-6-methylsulfanylpyrimidin-4-yl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 134189952
tert-butyl N-[(2S)-1-[[3-(5-acetylfuran-2-yl)phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 59438329
(2,5-dihydroxy-1H-pyrrol-3-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 54030720
tert-butyl N-[(2S)-1-[[amino-(3-cyanophenyl)-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 156791455
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446073
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
benzenecarbonothioyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 141164573
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[3-(2-oxo-1H-pyrimidin-6-yl)phenyl]sulfonylamino]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[3-(2-oxo-1H-pyrimidin-6-yl)phenyl]sulfonylamino]pentan-2-yl]carbamate (CID 134189935) is tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[3-(2-oxo-1H-pyrimidin-6-yl)phenyl]sulfonylamino]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[3-(2-oxo-1H-pyrimidin-6-yl)phenyl]sulfonylamino]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[3-(2-oxo-1H-pyrimidin-6-yl)phenyl]sulfonylamino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1cccc(-c2ccnc(=O)[nH]2)c1.
What is the InChIKey of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[3-(2-oxo-1H-pyrimidin-6-yl)phenyl]sulfonylamino]pentan-2-yl]carbamate?
The InChIKey is ITDGWCVJMCSTAD-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N4O6S/c1-13(2)11-17(24-20(28)31-21(3,4)5)18(26)25-32(29,30)15-8-6-7-14(12-15)16-9-10-22-19(27)23-16/h6-10,12-13,17H,11H2,1-5H3,(H,24,28)(H,25,26)(H,22,23,27)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[3-(2-oxo-1H-pyrimidin-6-yl)phenyl]sulfonylamino]pentan-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 has a molecular weight of 464.54 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[3-(2-oxo-1H-pyrimidin-6-yl)phenyl]sulfonylamino]pentan-2-yl]carbamate is sourced from PubChem (CID 134189935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).