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

C39H68N6O12 — CID 160791031

IUPACtert-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
SMILESC.CC(C)CC(NC(=O)OC(C)(C)C)C(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CC(C)CC(NC(=O)OC(C)(C)C)C(O)C(=O)NCC(=O)O
InChIInChI=1S/C24H38N4O6.C14H26N2O6.CH4/c1-15(2)13-17(26-23(33)34-24(3,4)5)20(30)21(31)25-14-18(29)27-19(22(32)28(6)7)16-11-9-8-10-12-16;1-8(2)6-9(16-13(21)22-14(3,4)5)11(19)12(20)15-7-10(17)18;/h8-12,15,17,19-20,30H,13-14H2,1-7H3,(H,25,31)(H,26,33)(H,27,29);8-9,11,19H,6-7H2,1-5H3,(H,15,20)(H,16,21)(H,17,18);1H4/t17?,19-,20?;;/m0../s1
InChIKeySBVBOJOEGGMWPH-FVVRFXSDSA-N
MW813.00 g/mol
LogP2.47
Rot. Bonds17

About 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

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 (PubChem CID 160791031) has the molecular formula C39H68N6O12 and a molecular weight of 813.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID160791031
Molecular FormulaC39H68N6O12
Molecular Weight813.00 g/mol
Exact Mass812.49
IUPAC Nametert-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
SMILESC.CC(C)CC(NC(=O)OC(C)(C)C)C(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CC(C)CC(NC(=O)OC(C)(C)C)C(O)C(=O)NCC(=O)O
InChIInChI=1S/C24H38N4O6.C14H26N2O6.CH4/c1-15(2)13-17(26-23(33)34-24(3,4)5)20(30)21(31)25-14-18(29)27-19(22(32)28(6)7)16-11-9-8-10-12-16;1-8(2)6-9(16-13(21)22-14(3,4)5)11(19)12(20)15-7-10(17)18;/h8-12,15,17,19-20,30H,13-14H2,1-7H3,(H,25,31)(H,26,33)(H,27,29);8-9,11,19H,6-7H2,1-5H3,(H,15,20)(H,16,21)(H,17,18);1H4/t17?,19-,20?;;/m0../s1
InChIKeySBVBOJOEGGMWPH-FVVRFXSDSA-N
XLogP2.47
TPSA262.03 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.00
LogP ≤ 52.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
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
tert-butyl N-[(1R,2S)-1-cyano-4-methyl-1-phenylpentan-2-yl]carbamate
CID 101158096
3-amino-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxyheptanamide
CID 59907004
2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid
CID 11072088
tert-butyl N-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]carbamate
CID 110406811
tert-butyl N-[1-[[2-(dimethylamino)-2-phenylacetyl]amino]-4-methylpentan-2-yl]carbamate
CID 110627490
3-amino-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxybutanamide;hydrochloride
CID 11661558
tert-butyl N-[1-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017436

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)CC(NC(=O)OC(C)(C)C)C(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CC(C)CC(NC(=O)OC(C)(C)C)C(O)C(=O)NCC(=O)O.
What is the InChIKey of 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?
The InChIKey is SBVBOJOEGGMWPH-FVVRFXSDSA-N. The full InChI is InChI=1S/C24H38N4O6.C14H26N2O6.CH4/c1-15(2)13-17(26-23(33)34-24(3,4)5)20(30)21(31)25-14-18(29)27-19(22(32)28(6)7)16-11-9-8-10-12-16;1-8(2)6-9(16-13(21)22-14(3,4)5)11(19)12(20)15-7-10(17)18;/h8-12,15,17,19-20,30H,13-14H2,1-7H3,(H,25,31)(H,26,33)(H,27,29);8-9,11,19H,6-7H2,1-5H3,(H,15,20)(H,16,21)(H,17,18);1H4/t17?,19-,20?;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 813.00 g/mol, XLogP of 2.47, 17 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160791031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).