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

C42H55ClN8O11S2 — CID 157357508

IUPACtert-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
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1cccc(-c2ccnc(=O)[nH]2)c1.CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1cccc(-c2ccnc(Cl)n2)c1
InChIInChI=1S/C21H27ClN4O5S.C21H28N4O6S/c1-13(2)11-17(25-20(28)31-21(3,4)5)18(27)26-32(29,30)15-8-6-7-14(12-15)16-9-10-23-19(22)24-16;1-13(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,25,28)(H,26,27);6-10,12-13,17H,11H2,1-5H3,(H,24,28)(H,25,26)(H,22,23,27)/t2*17-/m00/s1
InChIKeyBIGLVSVNIAHWKO-USPCTWCJSA-N
MW947.53 g/mol
LogP5.72
Rot. Bonds14

About 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

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 (PubChem CID 157357508) has the molecular formula C42H55ClN8O11S2 and a molecular weight of 947.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157357508
Molecular FormulaC42H55ClN8O11S2
Molecular Weight947.53 g/mol
Exact Mass946.31
IUPAC Nametert-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
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1cccc(-c2ccnc(=O)[nH]2)c1.CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1cccc(-c2ccnc(Cl)n2)c1
InChIInChI=1S/C21H27ClN4O5S.C21H28N4O6S/c1-13(2)11-17(25-20(28)31-21(3,4)5)18(27)26-32(29,30)15-8-6-7-14(12-15)16-9-10-23-19(22)24-16;1-13(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,25,28)(H,26,27);6-10,12-13,17H,11H2,1-5H3,(H,24,28)(H,25,26)(H,22,23,27)/t2*17-/m00/s1
InChIKeyBIGLVSVNIAHWKO-USPCTWCJSA-N
XLogP5.72
TPSA274.67 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.53
LogP ≤ 55.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-amino-6-methylsulfanylpyrimidin-4-yl)phenyl]sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 134189952
tert-butyl N-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 166181956
tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-ethylcarbamate
CID 86603270
tert-butyl N-[(1S)-2-[[3-(2-amino-6-methylpyrimidin-4-yl)phenyl]sulfonylamino]-1-cyclohexyl-2-oxoethyl]carbamate
CID 122490820
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
methyl 3-[3-(2-chloropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate
CID 156541265
tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 70444747
(2,5-dihydroxy-1H-pyrrol-3-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 54030720
tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;ethane
CID 144863318
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1cccc(-c2ccnc(=O)[nH]2)c1.CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1cccc(-c2ccnc(Cl)n2)c1.
What is the InChIKey of 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?
The InChIKey is BIGLVSVNIAHWKO-USPCTWCJSA-N. The full InChI is InChI=1S/C21H27ClN4O5S.C21H28N4O6S/c1-13(2)11-17(25-20(28)31-21(3,4)5)18(27)26-32(29,30)15-8-6-7-14(12-15)16-9-10-23-19(22)24-16;1-13(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,25,28)(H,26,27);6-10,12-13,17H,11H2,1-5H3,(H,24,28)(H,25,26)(H,22,23,27)/t2*17-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 947.53 g/mol, XLogP of 5.72, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157357508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).