(2S,3S)-2-acetyloxy-3-[(3-acetyloxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoic acid;[3-[[(2S,3S)-3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate;N-ethyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxamide;N-ethyl-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide

C92H115F6N9O20 — CID 158427161

About (2S,3S)-2-acetyloxy-3-[(3-acetyloxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoic acid;[3-[[(2S,3S)-3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate;N-ethyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxamide;N-ethyl-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide

(2S,3S)-2-acetyloxy-3-[(3-acetyloxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoic acid;[3-[[(2S,3S)-3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate;N-ethyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxamide;N-ethyl-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide (PubChem CID 158427161) has the molecular formula C92H115F6N9O20 and a molecular weight of 1780.96 g/mol. Its IUPAC name is (2S,3S)-2-acetyloxy-3-[(3-acetyloxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoic acid;[3-[[(2S,3S)-3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate;N-ethyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxamide;N-ethyl-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-2-acetyloxy-3-[(3-acetyloxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoic acid;[3-[[(2S,3S)-3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate;N-ethyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxamide;N-ethyl-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 158427161
• Molecular Formula: C92H115F6N9O20
• Molecular Weight: 1780.96 g/mol
• Exact Mass: 1779.82
• IUPAC Name: (2S,3S)-2-acetyloxy-3-[(3-acetyloxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoic acid;[3-[[(2S,3S)-3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate;N-ethyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxamide;N-ethyl-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
• SMILES: CC(=O)Oc1cc(C)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](OC(C)=O)C(=O)O)c1C.CCNC(=O)C1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C)cc(O)c2C)CC(F)(F)C1(C)C.CCNC(=O)C1N(C(=O)[C@@H](OC(C)=O)[C@H](Cc2ccccc2)NC(=O)c2cc(C)cc(OC(C)=O)c2C)CC(F)(F)C1(C)C.CCNC(=O)C1NCC(F)(F)C1(C)C
• InChI: InChI=1S/C32H39F2N3O7.C28H35F2N3O5.C23H25NO7.C9H16F2N2O/c1-8-35-29(41)27-31(6,7)32(33,34)17-37(27)30(42)26(44-21(5)39)24(16-22-12-10-9-11-13-22)36-28(40)23-14-18(2)15-25(19(23)3)43-20(4)38;1-6-31-25(37)23-27(4,5)28(29,30)15-33(23)26(38)22(35)20(14-18-10-8-7-9-11-18)32-24(36)19-12-16(2)13-21(34)17(19)3;1-13-10-18(14(2)20(11-13)30-15(3)25)22(27)24-19(12-17-8-6-5-7-9-17)21(23(28)29)31-16(4)26;1-4-12-7(14)6-8(2,3)9(10,11)5-13-6/h9-15,24,26-27H,8,16-17H2,1-7H3,(H,35,41)(H,36,40);7-13,20,22-23,34-35H,6,14-15H2,1-5H3,(H,31,37)(H,32,36);5-11,19,21H,12H2,1-4H3,(H,24,27)(H,28,29);6,13H,4-5H2,1-3H3,(H,12,14)/t24-,26-,27?;20-,22-,23?;19-,21-;/m000./s1
• InChIKey: HBERJUWZTJGZKT-RFUUOOHZSA-N
• XLogP: 9.57
• TPSA: 410.21 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1780.96
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-acetyloxy-3-[(3-acetyloxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoic acid;[3-[[(2S,3S)-3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate;N-ethyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxamide;N-ethyl-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3S)-2-acetyloxy-3-[(3-acetyloxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoic acid;[3-[[(2S,3S)-3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate;N-ethyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxamide;N-ethyl-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide (CID 158427161) is (2S,3S)-2-acetyloxy-3-[(3-acetyloxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoic acid;[3-[[(2S,3S)-3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate;N-ethyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxamide;N-ethyl-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3S)-2-acetyloxy-3-[(3-acetyloxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoic acid;[3-[[(2S,3S)-3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate;N-ethyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxamide;N-ethyl-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3S)-2-acetyloxy-3-[(3-acetyloxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoic acid;[3-[[(2S,3S)-3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate;N-ethyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxamide;N-ethyl-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide is CC(=O)Oc1cc(C)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](OC(C)=O)C(=O)O)c1C.CCNC(=O)C1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C)cc(O)c2C)CC(F)(F)C1(C)C.CCNC(=O)C1N(C(=O)[C@@H](OC(C)=O)[C@H](Cc2ccccc2)NC(=O)c2cc(C)cc(OC(C)=O)c2C)CC(F)(F)C1(C)C.CCNC(=O)C1NCC(F)(F)C1(C)C.

What is the InChIKey of (2S,3S)-2-acetyloxy-3-[(3-acetyloxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoic acid;[3-[[(2S,3S)-3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate;N-ethyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxamide;N-ethyl-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?

The InChIKey is HBERJUWZTJGZKT-RFUUOOHZSA-N. The full InChI is InChI=1S/C32H39F2N3O7.C28H35F2N3O5.C23H25NO7.C9H16F2N2O/c1-8-35-29(41)27-31(6,7)32(33,34)17-37(27)30(42)26(44-21(5)39)24(16-22-12-10-9-11-13-22)36-28(40)23-14-18(2)15-25(19(23)3)43-20(4)38;1-6-31-25(37)23-27(4,5)28(29,30)15-33(23)26(38)22(35)20(14-18-10-8-7-9-11-18)32-24(36)19-12-16(2)13-21(34)17(19)3;1-13-10-18(14(2)20(11-13)30-15(3)25)22(27)24-19(12-17-8-6-5-7-9-17)21(23(28)29)31-16(4)26;1-4-12-7(14)6-8(2,3)9(10,11)5-13-6/h9-15,24,26-27H,8,16-17H2,1-7H3,(H,35,41)(H,36,40);7-13,20,22-23,34-35H,6,14-15H2,1-5H3,(H,31,37)(H,32,36);5-11,19,21H,12H2,1-4H3,(H,24,27)(H,28,29);6,13H,4-5H2,1-3H3,(H,12,14)/t24-,26-,27?;20-,22-,23?;19-,21-;/m000./s1.

What are the key properties of (2S,3S)-2-acetyloxy-3-[(3-acetyloxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoic acid;[3-[[(2S,3S)-3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate;N-ethyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxamide;N-ethyl-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?

(2S,3S)-2-acetyloxy-3-[(3-acetyloxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoic acid;[3-[[(2S,3S)-3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate;N-ethyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxamide;N-ethyl-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide has a molecular weight of 1780.96 g/mol, XLogP of 9.57, 28 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-acetyloxy-3-[(3-acetyloxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoic acid;[3-[[(2S,3S)-3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate;N-ethyl-4,4-difluoro-3,3-dimethylpyrrolidine-2-carboxamide;N-ethyl-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 158427161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).