(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

C72H143N13O14 — CID 160826392

IUPAC(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
SMILESC=O.C=O.C=O.C=O.C=O.C=O.C=O.CC.CC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCCCC1.CC(C)O.CCC(C)C.CCC(C)C.CCc1ccccc1.CN.CN.CN.N.N.N.N
InChIInChI=1S/C39H54N6O6.C8H10.2C5H12.C3H8O.C2H6.3CH5N.7CH2O.4H3N/c1-27(36(48)44-22-14-9-15-23-44)40-35(47)33(25-30-17-10-7-11-18-30)43(6)38(50)32-21-16-24-45(32)37(49)28(2)41(4)39(51)34(42(5)29(3)46)26-31-19-12-8-13-20-31;1-2-8-6-4-3-5-7-8;2*1-4-5(2)3;1-3(2)4;11*1-2;;;;/h7-8,10-13,17-20,27-28,32-34H,9,14-16,21-26H2,1-6H3,(H,40,47);3-7H,2H2,1H3;2*5H,4H2,1-3H3;3-4H,1-2H3;1-2H3;3*2H2,1H3;7*1H2;4*1H3/t27-,28-,32-,33-,34-;;;;;;;;;;;;;;;;;;;/m0.................../s1
InChIKeyMXHHNGOJIAXYHJ-GZUQYLPESA-N
MW1415.01 g/mol
LogP8.35
Rot. Bonds16

About (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

(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 (PubChem CID 160826392) has the molecular formula C72H143N13O14 and a molecular weight of 1415.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160826392
Molecular FormulaC72H143N13O14
Molecular Weight1415.01 g/mol
Exact Mass1414.09
IUPAC Name(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
SMILESC=O.C=O.C=O.C=O.C=O.C=O.C=O.CC.CC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCCCC1.CC(C)O.CCC(C)C.CCC(C)C.CCc1ccccc1.CN.CN.CN.N.N.N.N
InChIInChI=1S/C39H54N6O6.C8H10.2C5H12.C3H8O.C2H6.3CH5N.7CH2O.4H3N/c1-27(36(48)44-22-14-9-15-23-44)40-35(47)33(25-30-17-10-7-11-18-30)43(6)38(50)32-21-16-24-45(32)37(49)28(2)41(4)39(51)34(42(5)29(3)46)26-31-19-12-8-13-20-31;1-2-8-6-4-3-5-7-8;2*1-4-5(2)3;1-3(2)4;11*1-2;;;;/h7-8,10-13,17-20,27-28,32-34H,9,14-16,21-26H2,1-6H3,(H,40,47);3-7H,2H2,1H3;2*5H,4H2,1-3H3;3-4H,1-2H3;1-2H3;3*2H2,1H3;7*1H2;4*1H3/t27-,28-,32-,33-,34-;;;;;;;;;;;;;;;;;;;/m0.................../s1
InChIKeyMXHHNGOJIAXYHJ-GZUQYLPESA-N
XLogP8.35
TPSA488.43 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001415.01
LogP ≤ 58.35
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Analyze (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 with MolForge

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Related Compounds

(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)-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-[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
(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;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;ethane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);2-methylpropane;1-piperidin-1-ylethanone;propan-2-ol
CID 158089659
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
benzyl (2S)-1-[(2R)-2-[[(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 10485658
benzyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 90662567
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-N-[[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-2-carboxamide
CID 122467941

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=O.C=O.C=O.C=O.C=O.C=O.C=O.CC.CC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCCCC1.CC(C)O.CCC(C)C.CCC(C)C.CCc1ccccc1.CN.CN.CN.N.N.N.N.
What is the InChIKey of (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?
The InChIKey is MXHHNGOJIAXYHJ-GZUQYLPESA-N. The full InChI is InChI=1S/C39H54N6O6.C8H10.2C5H12.C3H8O.C2H6.3CH5N.7CH2O.4H3N/c1-27(36(48)44-22-14-9-15-23-44)40-35(47)33(25-30-17-10-7-11-18-30)43(6)38(50)32-21-16-24-45(32)37(49)28(2)41(4)39(51)34(42(5)29(3)46)26-31-19-12-8-13-20-31;1-2-8-6-4-3-5-7-8;2*1-4-5(2)3;1-3(2)4;11*1-2;;;;/h7-8,10-13,17-20,27-28,32-34H,9,14-16,21-26H2,1-6H3,(H,40,47);3-7H,2H2,1H3;2*5H,4H2,1-3H3;3-4H,1-2H3;1-2H3;3*2H2,1H3;7*1H2;4*1H3/t27-,28-,32-,33-,34-;;;;;;;;;;;;;;;;;;;/m0.................../s1.
What are the key properties of (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?
(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 has a molecular weight of 1415.01 g/mol, XLogP of 8.35, 16 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160826392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).