tert-butyl 4-[[S-(4-chlorothiophen-2-yl)-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]sulfonimidoyl]amino]-4-oxobutanoate

C23H36ClN3O7S2 — CID 177035461

IUPACtert-butyl 4-[[S-(4-chlorothiophen-2-yl)-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]sulfonimidoyl]amino]-4-oxobutanoate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N=S(=O)(NC(=O)CCC(=O)OC(C)(C)C)c1cc(Cl)cs1
InChIInChI=1S/C23H36ClN3O7S2/c1-14(2)11-16(25-21(31)34-23(6,7)8)20(30)27-36(32,19-12-15(24)13-35-19)26-17(28)9-10-18(29)33-22(3,4)5/h12-14,16H,9-11H2,1-8H3,(H,25,31)(H,26,27,28,30,32)/t16-,36?/m0/s1
InChIKeyHOZVNVFNSIUETI-YVWFHNOASA-N
MW566.14 g/mol
LogP4.85
Rot. Bonds9

About tert-butyl 4-[[S-(4-chlorothiophen-2-yl)-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]sulfonimidoyl]amino]-4-oxobutanoate

tert-butyl 4-[[S-(4-chlorothiophen-2-yl)-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]sulfonimidoyl]amino]-4-oxobutanoate (PubChem CID 177035461) has the molecular formula C23H36ClN3O7S2 and a molecular weight of 566.14 g/mol. Its IUPAC name is tert-butyl 4-[[S-(4-chlorothiophen-2-yl)-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]sulfonimidoyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[[S-(4-chlorothiophen-2-yl)-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]sulfonimidoyl]amino]-4-oxobutanoate
PubChem CID177035461
Molecular FormulaC23H36ClN3O7S2
Molecular Weight566.14 g/mol
Exact Mass565.17
IUPAC Nametert-butyl 4-[[S-(4-chlorothiophen-2-yl)-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]sulfonimidoyl]amino]-4-oxobutanoate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N=S(=O)(NC(=O)CCC(=O)OC(C)(C)C)c1cc(Cl)cs1
InChIInChI=1S/C23H36ClN3O7S2/c1-14(2)11-16(25-21(31)34-23(6,7)8)20(30)27-36(32,19-12-15(24)13-35-19)26-17(28)9-10-18(29)33-22(3,4)5/h12-14,16H,9-11H2,1-8H3,(H,25,31)(H,26,27,28,30,32)/t16-,36?/m0/s1
InChIKeyHOZVNVFNSIUETI-YVWFHNOASA-N
XLogP4.85
TPSA140.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.14
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[S-(4-chlorothiophen-2-yl)-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]sulfonimidoyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(4-chlorothiophen-2-yl)-[[2-(dimethylamino)acetyl]amino]-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 177035523
(3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 79427511
tert-butyl N-[1-(3,5-dichlorophenyl)sulfinyl-6-methyl-3-oxoheptan-4-yl]carbamate
CID 134416200
tert-butyl N-[(2S)-1-[[amino-(3-cyanophenyl)-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 156791455
tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate
CID 123558492
tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 70444747
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768
tert-butyl N-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 166181956
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl 4-oxo-4-(1-thiophen-2-ylethylamino)butanoate
CID 106707023
tert-butyl N-[(2R,4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]carbamate
CID 86715361

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[S-(4-chlorothiophen-2-yl)-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]sulfonimidoyl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[[S-(4-chlorothiophen-2-yl)-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]sulfonimidoyl]amino]-4-oxobutanoate (CID 177035461) is tert-butyl 4-[[S-(4-chlorothiophen-2-yl)-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]sulfonimidoyl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[[S-(4-chlorothiophen-2-yl)-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]sulfonimidoyl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[[S-(4-chlorothiophen-2-yl)-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]sulfonimidoyl]amino]-4-oxobutanoate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N=S(=O)(NC(=O)CCC(=O)OC(C)(C)C)c1cc(Cl)cs1.
What is the InChIKey of tert-butyl 4-[[S-(4-chlorothiophen-2-yl)-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]sulfonimidoyl]amino]-4-oxobutanoate?
The InChIKey is HOZVNVFNSIUETI-YVWFHNOASA-N. The full InChI is InChI=1S/C23H36ClN3O7S2/c1-14(2)11-16(25-21(31)34-23(6,7)8)20(30)27-36(32,19-12-15(24)13-35-19)26-17(28)9-10-18(29)33-22(3,4)5/h12-14,16H,9-11H2,1-8H3,(H,25,31)(H,26,27,28,30,32)/t16-,36?/m0/s1.
What are the key properties of tert-butyl 4-[[S-(4-chlorothiophen-2-yl)-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]sulfonimidoyl]amino]-4-oxobutanoate?
tert-butyl 4-[[S-(4-chlorothiophen-2-yl)-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]sulfonimidoyl]amino]-4-oxobutanoate has a molecular weight of 566.14 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[S-(4-chlorothiophen-2-yl)-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]sulfonimidoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 177035461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).