(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyridin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyrimidin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;[(E,2R)-4-[(2S)-1-[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylmethoxybutanoyl]pyrrolidin-2-yl]-2-methyl-2-[(3-pyridin-2-ylphenyl)methyl]but-3-enyl] acetate

C139H175N17O17S — CID 158205407

IUPAC(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyridin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyrimidin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;[(E,2R)-4-[(2S)-1-[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylmethoxybutanoyl]pyrrolidin-2-yl]-2-methyl-2-[(3-pyridin-2-ylphenyl)methyl]but-3-enyl] acetate
SMILESCC(=O)OC[C@@](C)(/C=C/[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)OCc1ccccc1)Cc1cccc(-c2ccccn2)c1.C[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1/C=C/[C@](C)(CO)Cc1cccc(-c2ccccn2)c1)[C@@H](C)OCc1ccccc1.C[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1/C=C/[C@](C)(CO)Cc1cccc(-c2ncccn2)c1)[C@@H](C)OCc1ccccc1.C[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1/C=C/[C@](C)(CO)Cc1cccc(-c2nccs2)c1)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C37H46N4O5.C35H44N4O4.C34H43N5O4.C33H42N4O4S/c1-26(38)35(43)40-34(27(2)45-24-29-12-6-5-7-13-29)36(44)41-21-11-16-32(41)18-19-37(4,25-46-28(3)42)23-30-14-10-15-31(22-30)33-17-8-9-20-39-33;1-25(36)33(41)38-32(26(2)43-23-27-11-5-4-6-12-27)34(42)39-20-10-15-30(39)17-18-35(3,24-40)22-28-13-9-14-29(21-28)31-16-7-8-19-37-31;1-24(35)32(41)38-30(25(2)43-22-26-10-5-4-6-11-26)33(42)39-19-8-14-29(39)15-16-34(3,23-40)21-27-12-7-13-28(20-27)31-36-17-9-18-37-31;1-23(34)30(39)36-29(24(2)41-21-25-9-5-4-6-10-25)32(40)37-17-8-13-28(37)14-15-33(3,22-38)20-26-11-7-12-27(19-26)31-35-16-18-42-31/h5-10,12-15,17-20,22,26-27,32,34H,11,16,21,23-25,38H2,1-4H3,(H,40,43);4-9,11-14,16-19,21,25-26,30,32,40H,10,15,20,22-24,36H2,1-3H3,(H,38,41);4-7,9-13,15-18,20,24-25,29-30,40H,8,14,19,21-23,35H2,1-3H3,(H,38,41);4-7,9-12,14-16,18-19,23-24,28-29,38H,8,13,17,20-22,34H2,1-3H3,(H,36,39)/b19-18+;18-17+;16-15+;15-14+/t26-,27+,32-,34-,37-;25-,26+,30-,32-,35-;24-,25+,29-,30-,34-;23-,24+,28-,29-,33-/m0000/s1
InChIKeyGBKZRGXLIBNBRH-UBCRFQRISA-N
MW2388.10 g/mol
LogP17.12
Rot. Bonds53

About (2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyridin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyrimidin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;[(E,2R)-4-[(2S)-1-[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylmethoxybutanoyl]pyrrolidin-2-yl]-2-methyl-2-[(3-pyridin-2-ylphenyl)methyl]but-3-enyl] acetate

(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyridin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyrimidin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;[(E,2R)-4-[(2S)-1-[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylmethoxybutanoyl]pyrrolidin-2-yl]-2-methyl-2-[(3-pyridin-2-ylphenyl)methyl]but-3-enyl] acetate (PubChem CID 158205407) has the molecular formula C139H175N17O17S and a molecular weight of 2388.10 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyridin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyrimidin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;[(E,2R)-4-[(2S)-1-[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylmethoxybutanoyl]pyrrolidin-2-yl]-2-methyl-2-[(3-pyridin-2-ylphenyl)methyl]but-3-enyl] acetate.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyridin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyrimidin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;[(E,2R)-4-[(2S)-1-[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylmethoxybutanoyl]pyrrolidin-2-yl]-2-methyl-2-[(3-pyridin-2-ylphenyl)methyl]but-3-enyl] acetate
PubChem CID158205407
Molecular FormulaC139H175N17O17S
Molecular Weight2388.10 g/mol
Exact Mass2386.31
IUPAC Name(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyridin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyrimidin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;[(E,2R)-4-[(2S)-1-[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylmethoxybutanoyl]pyrrolidin-2-yl]-2-methyl-2-[(3-pyridin-2-ylphenyl)methyl]but-3-enyl] acetate
SMILESCC(=O)OC[C@@](C)(/C=C/[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)OCc1ccccc1)Cc1cccc(-c2ccccn2)c1.C[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1/C=C/[C@](C)(CO)Cc1cccc(-c2ccccn2)c1)[C@@H](C)OCc1ccccc1.C[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1/C=C/[C@](C)(CO)Cc1cccc(-c2ncccn2)c1)[C@@H](C)OCc1ccccc1.C[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1/C=C/[C@](C)(CO)Cc1cccc(-c2nccs2)c1)[C@@H](C)OCc1ccccc1
InChIInChI=1S/C37H46N4O5.C35H44N4O4.C34H43N5O4.C33H42N4O4S/c1-26(38)35(43)40-34(27(2)45-24-29-12-6-5-7-13-29)36(44)41-21-11-16-32(41)18-19-37(4,25-46-28(3)42)23-30-14-10-15-31(22-30)33-17-8-9-20-39-33;1-25(36)33(41)38-32(26(2)43-23-27-11-5-4-6-12-27)34(42)39-20-10-15-30(39)17-18-35(3,24-40)22-28-13-9-14-29(21-28)31-16-7-8-19-37-31;1-24(35)32(41)38-30(25(2)43-22-26-10-5-4-6-11-26)33(42)39-19-8-14-29(39)15-16-34(3,23-40)21-27-12-7-13-28(20-27)31-36-17-9-18-37-31;1-23(34)30(39)36-29(24(2)41-21-25-9-5-4-6-10-25)32(40)37-17-8-13-28(37)14-15-33(3,22-38)20-26-11-7-12-27(19-26)31-35-16-18-42-31/h5-10,12-15,17-20,22,26-27,32,34H,11,16,21,23-25,38H2,1-4H3,(H,40,43);4-9,11-14,16-19,21,25-26,30,32,40H,10,15,20,22-24,36H2,1-3H3,(H,38,41);4-7,9-13,15-18,20,24-25,29-30,40H,8,14,19,21-23,35H2,1-3H3,(H,38,41);4-7,9-12,14-16,18-19,23-24,28-29,38H,8,13,17,20-22,34H2,1-3H3,(H,36,39)/b19-18+;18-17+;16-15+;15-14+/t26-,27+,32-,34-,37-;25-,26+,30-,32-,35-;24-,25+,29-,30-,34-;23-,24+,28-,29-,33-/m0000/s1
InChIKeyGBKZRGXLIBNBRH-UBCRFQRISA-N
XLogP17.12
TPSA490.08 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds53
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002388.10
LogP ≤ 517.12
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyridin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyrimidin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;[(E,2R)-4-[(2S)-1-[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylmethoxybutanoyl]pyrrolidin-2-yl]-2-methyl-2-[(3-pyridin-2-ylphenyl)methyl]but-3-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyridin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyrimidin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;[(E,2R)-4-[(2S)-1-[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylmethoxybutanoyl]pyrrolidin-2-yl]-2-methyl-2-[(3-pyridin-2-ylphenyl)methyl]but-3-enyl] acetate?
The IUPAC name of (2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyridin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyrimidin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;[(E,2R)-4-[(2S)-1-[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylmethoxybutanoyl]pyrrolidin-2-yl]-2-methyl-2-[(3-pyridin-2-ylphenyl)methyl]but-3-enyl] acetate (CID 158205407) is (2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyridin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyrimidin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;[(E,2R)-4-[(2S)-1-[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylmethoxybutanoyl]pyrrolidin-2-yl]-2-methyl-2-[(3-pyridin-2-ylphenyl)methyl]but-3-enyl] acetate.
What is the SMILES notation for (2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyridin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyrimidin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;[(E,2R)-4-[(2S)-1-[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylmethoxybutanoyl]pyrrolidin-2-yl]-2-methyl-2-[(3-pyridin-2-ylphenyl)methyl]but-3-enyl] acetate?
The canonical SMILES for (2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyridin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyrimidin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;[(E,2R)-4-[(2S)-1-[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylmethoxybutanoyl]pyrrolidin-2-yl]-2-methyl-2-[(3-pyridin-2-ylphenyl)methyl]but-3-enyl] acetate is CC(=O)OC[C@@](C)(/C=C/[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)OCc1ccccc1)Cc1cccc(-c2ccccn2)c1.C[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1/C=C/[C@](C)(CO)Cc1cccc(-c2ccccn2)c1)[C@@H](C)OCc1ccccc1.C[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1/C=C/[C@](C)(CO)Cc1cccc(-c2ncccn2)c1)[C@@H](C)OCc1ccccc1.C[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1/C=C/[C@](C)(CO)Cc1cccc(-c2nccs2)c1)[C@@H](C)OCc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyridin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyrimidin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;[(E,2R)-4-[(2S)-1-[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylmethoxybutanoyl]pyrrolidin-2-yl]-2-methyl-2-[(3-pyridin-2-ylphenyl)methyl]but-3-enyl] acetate?
The InChIKey is GBKZRGXLIBNBRH-UBCRFQRISA-N. The full InChI is InChI=1S/C37H46N4O5.C35H44N4O4.C34H43N5O4.C33H42N4O4S/c1-26(38)35(43)40-34(27(2)45-24-29-12-6-5-7-13-29)36(44)41-21-11-16-32(41)18-19-37(4,25-46-28(3)42)23-30-14-10-15-31(22-30)33-17-8-9-20-39-33;1-25(36)33(41)38-32(26(2)43-23-27-11-5-4-6-12-27)34(42)39-20-10-15-30(39)17-18-35(3,24-40)22-28-13-9-14-29(21-28)31-16-7-8-19-37-31;1-24(35)32(41)38-30(25(2)43-22-26-10-5-4-6-11-26)33(42)39-19-8-14-29(39)15-16-34(3,23-40)21-27-12-7-13-28(20-27)31-36-17-9-18-37-31;1-23(34)30(39)36-29(24(2)41-21-25-9-5-4-6-10-25)32(40)37-17-8-13-28(37)14-15-33(3,22-38)20-26-11-7-12-27(19-26)31-35-16-18-42-31/h5-10,12-15,17-20,22,26-27,32,34H,11,16,21,23-25,38H2,1-4H3,(H,40,43);4-9,11-14,16-19,21,25-26,30,32,40H,10,15,20,22-24,36H2,1-3H3,(H,38,41);4-7,9-13,15-18,20,24-25,29-30,40H,8,14,19,21-23,35H2,1-3H3,(H,38,41);4-7,9-12,14-16,18-19,23-24,28-29,38H,8,13,17,20-22,34H2,1-3H3,(H,36,39)/b19-18+;18-17+;16-15+;15-14+/t26-,27+,32-,34-,37-;25-,26+,30-,32-,35-;24-,25+,29-,30-,34-;23-,24+,28-,29-,33-/m0000/s1.
What are the key properties of (2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyridin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyrimidin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;[(E,2R)-4-[(2S)-1-[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylmethoxybutanoyl]pyrrolidin-2-yl]-2-methyl-2-[(3-pyridin-2-ylphenyl)methyl]but-3-enyl] acetate?
(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyridin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyrimidin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;[(E,2R)-4-[(2S)-1-[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylmethoxybutanoyl]pyrrolidin-2-yl]-2-methyl-2-[(3-pyridin-2-ylphenyl)methyl]but-3-enyl] acetate has a molecular weight of 2388.10 g/mol, XLogP of 17.12, 53 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyridin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-(3-pyrimidin-2-ylphenyl)but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;(2S)-2-amino-N-[(2S,3R)-1-[(2S)-2-[(E,3R)-3-(hydroxymethyl)-3-methyl-4-[3-(1,3-thiazol-2-yl)phenyl]but-1-enyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxybutan-2-yl]propanamide;[(E,2R)-4-[(2S)-1-[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylmethoxybutanoyl]pyrrolidin-2-yl]-2-methyl-2-[(3-pyridin-2-ylphenyl)methyl]but-3-enyl] acetate is sourced from PubChem (CID 158205407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).