(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2-phenoxyacetyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;benzyl N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide

C140H205F3N20O16 — CID 161415982

IUPAC(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2-phenoxyacetyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;benzyl N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)COc1ccccc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)CCc1ccccc1)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)OCc1ccccc1)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNCCc1ccccc1)C(C)(C)C
InChIInChI=1S/C32H46N4O3.C31H44N4O4.C29H40N4O4.C25H37F3N4O3.C23H38N4O2/c1-24(33-5)30(38)34-29(32(2,3)4)31(39)36-21-12-17-27(36)23-35(22-20-26-15-10-7-11-16-26)28(37)19-18-25-13-8-6-9-14-25;1-23(32-5)28(36)33-27(31(2,3)4)29(37)35-19-12-17-26(35)21-34(20-18-24-13-8-6-9-14-24)30(38)39-22-25-15-10-7-11-16-25;1-21(2)27(31-28(35)22(3)30)29(36)33-17-10-13-24(33)19-32(18-16-23-11-6-4-7-12-23)26(34)20-37-25-14-8-5-9-15-25;1-17(29-5)21(33)30-20(24(2,3)4)22(34)32-14-9-12-19(32)16-31(23(35)25(26,27)28)15-13-18-10-7-6-8-11-18;1-17(24-5)21(28)26-20(23(2,3)4)22(29)27-15-9-12-19(27)16-25-14-13-18-10-7-6-8-11-18/h6-11,13-16,24,27,29,33H,12,17-23H2,1-5H3,(H,34,38);6-11,13-16,23,26-27,32H,12,17-22H2,1-5H3,(H,33,36);4-9,11-12,14-15,21-22,24,27H,10,13,16-20,30H2,1-3H3,(H,31,35);6-8,10-11,17,19-20,29H,9,12-16H2,1-5H3,(H,30,33);6-8,10-11,17,19-20,24-25H,9,12-16H2,1-5H3,(H,26,28)/t24-,27-,29+;23-,26-,27+;22-,24-,27-;2*17-,19-,20+/m00000/s1
InChIKeyVWCAPWIXLYUWJY-UXRBAKNLSA-N
MW2481.30 g/mol
LogP15.13
Rot. Bonds53

About (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2-phenoxyacetyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;benzyl N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide

(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2-phenoxyacetyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;benzyl N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide (PubChem CID 161415982) has the molecular formula C140H205F3N20O16 and a molecular weight of 2481.30 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2-phenoxyacetyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;benzyl N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2-phenoxyacetyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;benzyl N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide
PubChem CID161415982
Molecular FormulaC140H205F3N20O16
Molecular Weight2481.30 g/mol
Exact Mass2479.58
IUPAC Name(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2-phenoxyacetyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;benzyl N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)COc1ccccc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)CCc1ccccc1)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)OCc1ccccc1)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNCCc1ccccc1)C(C)(C)C
InChIInChI=1S/C32H46N4O3.C31H44N4O4.C29H40N4O4.C25H37F3N4O3.C23H38N4O2/c1-24(33-5)30(38)34-29(32(2,3)4)31(39)36-21-12-17-27(36)23-35(22-20-26-15-10-7-11-16-26)28(37)19-18-25-13-8-6-9-14-25;1-23(32-5)28(36)33-27(31(2,3)4)29(37)35-19-12-17-26(35)21-34(20-18-24-13-8-6-9-14-24)30(38)39-22-25-15-10-7-11-16-25;1-21(2)27(31-28(35)22(3)30)29(36)33-17-10-13-24(33)19-32(18-16-23-11-6-4-7-12-23)26(34)20-37-25-14-8-5-9-15-25;1-17(29-5)21(33)30-20(24(2,3)4)22(34)32-14-9-12-19(32)16-31(23(35)25(26,27)28)15-13-18-10-7-6-8-11-18;1-17(24-5)21(28)26-20(23(2,3)4)22(29)27-15-9-12-19(27)16-25-14-13-18-10-7-6-8-11-18/h6-11,13-16,24,27,29,33H,12,17-23H2,1-5H3,(H,34,38);6-11,13-16,23,26-27,32H,12,17-22H2,1-5H3,(H,33,36);4-9,11-12,14-15,21-22,24,27H,10,13,16-20,30H2,1-3H3,(H,31,35);6-8,10-11,17,19-20,29H,9,12-16H2,1-5H3,(H,30,33);6-8,10-11,17,19-20,24-25H,9,12-16H2,1-5H3,(H,26,28)/t24-,27-,29+;23-,26-,27+;22-,24-,27-;2*17-,19-,20+/m00000/s1
InChIKeyVWCAPWIXLYUWJY-UXRBAKNLSA-N
XLogP15.13
TPSA432.92 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds53
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002481.30
LogP ≤ 515.13
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2-phenoxyacetyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;benzyl N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2-phenoxyacetyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;benzyl N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2-phenoxyacetyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;benzyl N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide (CID 161415982) is (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2-phenoxyacetyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;benzyl N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2-phenoxyacetyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;benzyl N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2-phenoxyacetyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;benzyl N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)COc1ccccc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)CCc1ccccc1)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)OCc1ccccc1)C(C)(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNCCc1ccccc1)C(C)(C)C.
What is the InChIKey of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2-phenoxyacetyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;benzyl N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide?
The InChIKey is VWCAPWIXLYUWJY-UXRBAKNLSA-N. The full InChI is InChI=1S/C32H46N4O3.C31H44N4O4.C29H40N4O4.C25H37F3N4O3.C23H38N4O2/c1-24(33-5)30(38)34-29(32(2,3)4)31(39)36-21-12-17-27(36)23-35(22-20-26-15-10-7-11-16-26)28(37)19-18-25-13-8-6-9-14-25;1-23(32-5)28(36)33-27(31(2,3)4)29(37)35-19-12-17-26(35)21-34(20-18-24-13-8-6-9-14-24)30(38)39-22-25-15-10-7-11-16-25;1-21(2)27(31-28(35)22(3)30)29(36)33-17-10-13-24(33)19-32(18-16-23-11-6-4-7-12-23)26(34)20-37-25-14-8-5-9-15-25;1-17(29-5)21(33)30-20(24(2,3)4)22(34)32-14-9-12-19(32)16-31(23(35)25(26,27)28)15-13-18-10-7-6-8-11-18;1-17(24-5)21(28)26-20(23(2,3)4)22(29)27-15-9-12-19(27)16-25-14-13-18-10-7-6-8-11-18/h6-11,13-16,24,27,29,33H,12,17-23H2,1-5H3,(H,34,38);6-11,13-16,23,26-27,32H,12,17-22H2,1-5H3,(H,33,36);4-9,11-12,14-15,21-22,24,27H,10,13,16-20,30H2,1-3H3,(H,31,35);6-8,10-11,17,19-20,29H,9,12-16H2,1-5H3,(H,30,33);6-8,10-11,17,19-20,24-25H,9,12-16H2,1-5H3,(H,26,28)/t24-,27-,29+;23-,26-,27+;22-,24-,27-;2*17-,19-,20+/m00000/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2-phenoxyacetyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;benzyl N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide?
(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2-phenoxyacetyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;benzyl N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide has a molecular weight of 2481.30 g/mol, XLogP of 15.13, 53 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2-phenoxyacetyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]propanamide;benzyl N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)carbamate;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide;(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 161415982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).