(2S)-2-[acetyl(methyl)amino]-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide;azane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);bis(2-methylpropane);propan-2-ol

C72H161N13O14 — CID 162051730

IUPAC(2S)-2-[acetyl(methyl)amino]-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide;azane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);bis(2-methylpropane);propan-2-ol
SMILESC=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.CC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCCCC1.CC(C)C.CC(C)C.CC(C)O.CCC(C)C.CCC(C)C.CCc1ccccc1.CCc1ccccc1.CN.CN.CN.CN.CN.N.N.N.N.N
InChIInChI=1S/C20H29N3O3.2C8H10.2C5H12.2C4H10.C3H8O.5CH5N.10CH2O.5H3N/c1-15(20(26)23-12-8-5-9-13-23)21-19(25)18(22(3)16(2)24)14-17-10-6-4-7-11-17;2*1-2-8-6-4-3-5-7-8;2*1-4-5(2)3;2*1-4(2)3;1-3(2)4;15*1-2;;;;;/h4,6-7,10-11,15,18H,5,8-9,12-14H2,1-3H3,(H,21,25);2*3-7H,2H2,1H3;2*5H,4H2,1-3H3;2*4H,1-3H3;3-4H,1-2H3;5*2H2,1H3;10*1H2;5*1H3/t15-,18-;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0.........................../s1
InChIKeyFYUIUNCCXKYCSD-QWQNLOJOSA-N
MW1433.16 g/mol
LogP10.74
Rot. Bonds10

About (2S)-2-[acetyl(methyl)amino]-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide;azane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);bis(2-methylpropane);propan-2-ol

(2S)-2-[acetyl(methyl)amino]-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide;azane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);bis(2-methylpropane);propan-2-ol (PubChem CID 162051730) has the molecular formula C72H161N13O14 and a molecular weight of 1433.16 g/mol. Its IUPAC name is (2S)-2-[acetyl(methyl)amino]-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide;azane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);bis(2-methylpropane);propan-2-ol.

Molecular Properties

Compound Name(2S)-2-[acetyl(methyl)amino]-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide;azane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);bis(2-methylpropane);propan-2-ol
PubChem CID162051730
Molecular FormulaC72H161N13O14
Molecular Weight1433.16 g/mol
Exact Mass1432.23
IUPAC Name(2S)-2-[acetyl(methyl)amino]-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide;azane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);bis(2-methylpropane);propan-2-ol
SMILESC=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.CC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCCCC1.CC(C)C.CC(C)C.CC(C)O.CCC(C)C.CCC(C)C.CCc1ccccc1.CCc1ccccc1.CN.CN.CN.CN.CN.N.N.N.N.N
InChIInChI=1S/C20H29N3O3.2C8H10.2C5H12.2C4H10.C3H8O.5CH5N.10CH2O.5H3N/c1-15(20(26)23-12-8-5-9-13-23)21-19(25)18(22(3)16(2)24)14-17-10-6-4-7-11-17;2*1-2-8-6-4-3-5-7-8;2*1-4-5(2)3;2*1-4(2)3;1-3(2)4;15*1-2;;;;;/h4,6-7,10-11,15,18H,5,8-9,12-14H2,1-3H3,(H,21,25);2*3-7H,2H2,1H3;2*5H,4H2,1-3H3;2*4H,1-3H3;3-4H,1-2H3;5*2H2,1H3;10*1H2;5*1H3/t15-,18-;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0.........................../s1
InChIKeyFYUIUNCCXKYCSD-QWQNLOJOSA-N
XLogP10.74
TPSA565.75 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds10
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001433.16
LogP ≤ 510.74
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

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Related Compounds

(2S)-2-[acetyl(methyl)amino]-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide;azane;ethane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);bis(2-methylpropane);propan-2-ol
CID 161360325
(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide;azane;ethane;ethylbenzene;formaldehyde;methanamine;2-methylbutane;bis(2-methylpropane);propan-2-ol
CID 159338407
(2S)-1-[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoyl]-N-methyl-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;azane;ethane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);propan-2-ol
CID 160826392
(2S)-2-[[2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 122466781
azane;ethane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);2-methylpropane;1-piperidin-1-ylethanone;propan-2-ol
CID 158089659
azane;ethane;ethylbenzene;formaldehyde;methanamine;tris(2-methylbutane);2-methylpropane;1-piperidin-1-ylethanone;propan-2-ol
CID 159896332
azane;ethane;ethylbenzene;formaldehyde;methanamine;tris(2-methylbutane);1-piperidin-1-ylethanone;propan-2-ol
CID 159260073
azane;ethane;ethylbenzene;formaldehyde;methanamine;pentakis(2-methylbutane);1-piperidin-1-ylethanone;propan-2-ol
CID 162277587
azane;(Z)-but-2-ene;ethane;ethylbenzene;formaldehyde;methanamine;tetrakis(2-methylbutane);1-piperidin-1-ylethanone;propan-2-ol
CID 159858491
azane;ethane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);bis(3-methylbut-1-ene);2-methylpropane;1-piperidin-1-ylethanone;propane;propan-2-ol
CID 162277554
azane;ethane;ethylbenzene;5-ethyl-1H-imidazole;formaldehyde;methanamine;pentakis(2-methylbutane);1-piperidin-1-ylethanone;propan-2-ol
CID 162147723
azane;ethane;2-ethoxy-2-methylpropane;ethylbenzene;formaldehyde;methanamine;2-methylbutane;1-piperidin-1-ylethanone;propan-2-ol;toluene
CID 162277645

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(methyl)amino]-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide;azane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);bis(2-methylpropane);propan-2-ol?
The IUPAC name of (2S)-2-[acetyl(methyl)amino]-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide;azane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);bis(2-methylpropane);propan-2-ol (CID 162051730) is (2S)-2-[acetyl(methyl)amino]-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide;azane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);bis(2-methylpropane);propan-2-ol.
What is the SMILES notation for (2S)-2-[acetyl(methyl)amino]-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide;azane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);bis(2-methylpropane);propan-2-ol?
The canonical SMILES for (2S)-2-[acetyl(methyl)amino]-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide;azane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);bis(2-methylpropane);propan-2-ol is C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.CC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCCCC1.CC(C)C.CC(C)C.CC(C)O.CCC(C)C.CCC(C)C.CCc1ccccc1.CCc1ccccc1.CN.CN.CN.CN.CN.N.N.N.N.N.
What is the InChIKey of (2S)-2-[acetyl(methyl)amino]-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide;azane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);bis(2-methylpropane);propan-2-ol?
The InChIKey is FYUIUNCCXKYCSD-QWQNLOJOSA-N. The full InChI is InChI=1S/C20H29N3O3.2C8H10.2C5H12.2C4H10.C3H8O.5CH5N.10CH2O.5H3N/c1-15(20(26)23-12-8-5-9-13-23)21-19(25)18(22(3)16(2)24)14-17-10-6-4-7-11-17;2*1-2-8-6-4-3-5-7-8;2*1-4-5(2)3;2*1-4(2)3;1-3(2)4;15*1-2;;;;;/h4,6-7,10-11,15,18H,5,8-9,12-14H2,1-3H3,(H,21,25);2*3-7H,2H2,1H3;2*5H,4H2,1-3H3;2*4H,1-3H3;3-4H,1-2H3;5*2H2,1H3;10*1H2;5*1H3/t15-,18-;;;;;;;;;;;;;;;;;;;;;;;;;;;/m0.........................../s1.
What are the key properties of (2S)-2-[acetyl(methyl)amino]-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide;azane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);bis(2-methylpropane);propan-2-ol?
(2S)-2-[acetyl(methyl)amino]-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide;azane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);bis(2-methylpropane);propan-2-ol has a molecular weight of 1433.16 g/mol, XLogP of 10.74, 10 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl(methyl)amino]-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide;azane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);bis(2-methylpropane);propan-2-ol is sourced from PubChem (CID 162051730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).