tert-butyl N-[(2S)-1-[[(4-chlorothiophen-2-yl)-[[2-(dimethylamino)acetyl]amino]-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C19H31ClN4O5S2 — CID 177035523

IUPACtert-butyl N-[(2S)-1-[[(4-chlorothiophen-2-yl)-[[2-(dimethylamino)acetyl]amino]-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N=S(=O)(NC(=O)CN(C)C)c1cc(Cl)cs1
InChIInChI=1S/C19H31ClN4O5S2/c1-12(2)8-14(21-18(27)29-19(3,4)5)17(26)23-31(28,16-9-13(20)11-30-16)22-15(25)10-24(6)7/h9,11-12,14H,8,10H2,1-7H3,(H,21,27)(H,22,23,25,26,28)/t14-,31?/m0/s1
InChIKeyKTAVHFJEZUOTNN-BFGFWUSGSA-N
MW495.07 g/mol
LogP3.29
Rot. Bonds8

About tert-butyl N-[(2S)-1-[[(4-chlorothiophen-2-yl)-[[2-(dimethylamino)acetyl]amino]-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(4-chlorothiophen-2-yl)-[[2-(dimethylamino)acetyl]amino]-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 177035523) has the molecular formula C19H31ClN4O5S2 and a molecular weight of 495.07 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(4-chlorothiophen-2-yl)-[[2-(dimethylamino)acetyl]amino]-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(4-chlorothiophen-2-yl)-[[2-(dimethylamino)acetyl]amino]-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID177035523
Molecular FormulaC19H31ClN4O5S2
Molecular Weight495.07 g/mol
Exact Mass494.14
IUPAC Nametert-butyl N-[(2S)-1-[[(4-chlorothiophen-2-yl)-[[2-(dimethylamino)acetyl]amino]-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N=S(=O)(NC(=O)CN(C)C)c1cc(Cl)cs1
InChIInChI=1S/C19H31ClN4O5S2/c1-12(2)8-14(21-18(27)29-19(3,4)5)17(26)23-31(28,16-9-13(20)11-30-16)22-15(25)10-24(6)7/h9,11-12,14H,8,10H2,1-7H3,(H,21,27)(H,22,23,25,26,28)/t14-,31?/m0/s1
InChIKeyKTAVHFJEZUOTNN-BFGFWUSGSA-N
XLogP3.29
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.07
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-1-[[(4-chlorothiophen-2-yl)-[[2-(dimethylamino)acetyl]amino]-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

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
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
(3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 79427511
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
tert-butyl N-[(2S)-1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 101493965
tert-butyl N-[(2R,4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]carbamate
CID 86715361
2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 137320509

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(4-chlorothiophen-2-yl)-[[2-(dimethylamino)acetyl]amino]-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(2S)-1-[[(4-chlorothiophen-2-yl)-[[2-(dimethylamino)acetyl]amino]-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(4-chlorothiophen-2-yl)-[[2-(dimethylamino)acetyl]amino]-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(4-chlorothiophen-2-yl)-[[2-(dimethylamino)acetyl]amino]-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N=S(=O)(NC(=O)CN(C)C)c1cc(Cl)cs1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(4-chlorothiophen-2-yl)-[[2-(dimethylamino)acetyl]amino]-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is KTAVHFJEZUOTNN-BFGFWUSGSA-N. The full InChI is InChI=1S/C19H31ClN4O5S2/c1-12(2)8-14(21-18(27)29-19(3,4)5)17(26)23-31(28,16-9-13(20)11-30-16)22-15(25)10-24(6)7/h9,11-12,14H,8,10H2,1-7H3,(H,21,27)(H,22,23,25,26,28)/t14-,31?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(4-chlorothiophen-2-yl)-[[2-(dimethylamino)acetyl]amino]-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(4-chlorothiophen-2-yl)-[[2-(dimethylamino)acetyl]amino]-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 495.07 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(4-chlorothiophen-2-yl)-[[2-(dimethylamino)acetyl]amino]-oxo-λ6-sulfanylidene]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 177035523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).