(2S)-2-amino-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methylsulfanyl-1-oxopentan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoyl]amino]acetic acid;hydrochloride

C46H75ClN8O13S2 — CID 160707930

IUPAC(2S)-2-amino-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methylsulfanyl-1-oxopentan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoyl]amino]acetic acid;hydrochloride
SMILESCN(C)C(=O)[C@@H](N)c1ccccc1.CSCCC(NC(=O)OC(C)(C)C)C(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CSCCC(NC(=O)OC(C)(C)C)C(O)C(=O)NCC(=O)O.Cl
InChIInChI=1S/C23H36N4O6S.C13H24N2O6S.C10H14N2O.ClH/c1-23(2,3)33-22(32)25-16(12-13-34-6)19(29)20(30)24-14-17(28)26-18(21(31)27(4)5)15-10-8-7-9-11-15;1-13(2,3)21-12(20)15-8(5-6-22-4)10(18)11(19)14-7-9(16)17;1-12(2)10(13)9(11)8-6-4-3-5-7-8;/h7-11,16,18-19,29H,12-14H2,1-6H3,(H,24,30)(H,25,32)(H,26,28);8,10,18H,5-7H2,1-4H3,(H,14,19)(H,15,20)(H,16,17);3-7,9H,11H2,1-2H3;1H/t16?,18-,19?;;9-;/m0.0./s1
InChIKeyXPZYLKZAIIMUEC-BBBFSNKLSA-N
MW1047.74 g/mol
LogP2.45
Rot. Bonds21

About (2S)-2-amino-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methylsulfanyl-1-oxopentan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoyl]amino]acetic acid;hydrochloride

(2S)-2-amino-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methylsulfanyl-1-oxopentan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoyl]amino]acetic acid;hydrochloride (PubChem CID 160707930) has the molecular formula C46H75ClN8O13S2 and a molecular weight of 1047.74 g/mol. Its IUPAC name is (2S)-2-amino-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methylsulfanyl-1-oxopentan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methylsulfanyl-1-oxopentan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoyl]amino]acetic acid;hydrochloride
PubChem CID160707930
Molecular FormulaC46H75ClN8O13S2
Molecular Weight1047.74 g/mol
Exact Mass1046.46
IUPAC Name(2S)-2-amino-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methylsulfanyl-1-oxopentan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoyl]amino]acetic acid;hydrochloride
SMILESCN(C)C(=O)[C@@H](N)c1ccccc1.CSCCC(NC(=O)OC(C)(C)C)C(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CSCCC(NC(=O)OC(C)(C)C)C(O)C(=O)NCC(=O)O.Cl
InChIInChI=1S/C23H36N4O6S.C13H24N2O6S.C10H14N2O.ClH/c1-23(2,3)33-22(32)25-16(12-13-34-6)19(29)20(30)24-14-17(28)26-18(21(31)27(4)5)15-10-8-7-9-11-15;1-13(2,3)21-12(20)15-8(5-6-22-4)10(18)11(19)14-7-9(16)17;1-12(2)10(13)9(11)8-6-4-3-5-7-8;/h7-11,16,18-19,29H,12-14H2,1-6H3,(H,24,30)(H,25,32)(H,26,28);8,10,18H,5-7H2,1-4H3,(H,14,19)(H,15,20)(H,16,17);3-7,9H,11H2,1-2H3;1H/t16?,18-,19?;;9-;/m0.0./s1
InChIKeyXPZYLKZAIIMUEC-BBBFSNKLSA-N
XLogP2.45
TPSA308.36 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.74
LogP ≤ 52.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze (2S)-2-amino-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methylsulfanyl-1-oxopentan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoyl]amino]acetic acid;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]carbamate;2-[[2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;methane
CID 160791031
(2S)-2-[[2-[[(1S)-3-amino-1,2-dihydroxyhexyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide;(2S)-2-[[2-[[(1S)-3-amino-1-hydroxy-2-oxohexyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[(1S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxohexan-3-yl]carbamate;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;trihydrochloride
CID 157207060
tert-butyl 2-[[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]acetyl]amino]-2-phenylacetate
CID 20752683
N-[(3S)-1-(carboxymethylamino)-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;methane
CID 157303506
tert-butyl 3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 68550709
3-amino-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxyheptanamide
CID 59907004
3-amino-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxybutanamide;hydrochloride
CID 11661558
methyl (3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoate
CID 91551587
(2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide
CID 70070653
(2S)-2-amino-N-methyl-2-phenylacetamide;2-[(2-hydroxy-3-methylhexanoyl)amino]acetic acid;2-hydroxy-3-methyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;methane;hydrochloride
CID 159106601
tert-butyl N-[(2S)-1-(benzylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamate
CID 118389568
tert-butyl N-[(1R)-1-(4-bromophenyl)-2-(dimethylamino)-2-oxoethyl]carbamate
CID 153436928

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methylsulfanyl-1-oxopentan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoyl]amino]acetic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methylsulfanyl-1-oxopentan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoyl]amino]acetic acid;hydrochloride (CID 160707930) is (2S)-2-amino-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methylsulfanyl-1-oxopentan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methylsulfanyl-1-oxopentan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoyl]amino]acetic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methylsulfanyl-1-oxopentan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoyl]amino]acetic acid;hydrochloride is CN(C)C(=O)[C@@H](N)c1ccccc1.CSCCC(NC(=O)OC(C)(C)C)C(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CSCCC(NC(=O)OC(C)(C)C)C(O)C(=O)NCC(=O)O.Cl.
What is the InChIKey of (2S)-2-amino-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methylsulfanyl-1-oxopentan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoyl]amino]acetic acid;hydrochloride?
The InChIKey is XPZYLKZAIIMUEC-BBBFSNKLSA-N. The full InChI is InChI=1S/C23H36N4O6S.C13H24N2O6S.C10H14N2O.ClH/c1-23(2,3)33-22(32)25-16(12-13-34-6)19(29)20(30)24-14-17(28)26-18(21(31)27(4)5)15-10-8-7-9-11-15;1-13(2,3)21-12(20)15-8(5-6-22-4)10(18)11(19)14-7-9(16)17;1-12(2)10(13)9(11)8-6-4-3-5-7-8;/h7-11,16,18-19,29H,12-14H2,1-6H3,(H,24,30)(H,25,32)(H,26,28);8,10,18H,5-7H2,1-4H3,(H,14,19)(H,15,20)(H,16,17);3-7,9H,11H2,1-2H3;1H/t16?,18-,19?;;9-;/m0.0./s1.
What are the key properties of (2S)-2-amino-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methylsulfanyl-1-oxopentan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoyl]amino]acetic acid;hydrochloride?
(2S)-2-amino-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methylsulfanyl-1-oxopentan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoyl]amino]acetic acid;hydrochloride has a molecular weight of 1047.74 g/mol, XLogP of 2.45, 21 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methylsulfanyl-1-oxopentan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 160707930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).