(2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[(2S)-6-[2-[(5R)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]-3-oxohexan-2-yl]-6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxamide;3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid

C126H146F6N18O19S2 — CID 157270409

About (2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[(2S)-6-[2-[(5R)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]-3-oxohexan-2-yl]-6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxamide;3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid

(2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[(2S)-6-[2-[(5R)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]-3-oxohexan-2-yl]-6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxamide;3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid (PubChem CID 157270409) has the molecular formula C126H146F6N18O19S2 and a molecular weight of 2394.78 g/mol. Its IUPAC name is (2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[(2S)-6-[2-[(5R)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]-3-oxohexan-2-yl]-6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxamide;3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[(2S)-6-[2-[(5R)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]-3-oxohexan-2-yl]-6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxamide;3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid
• PubChem CID: 157270409
• Molecular Formula: C126H146F6N18O19S2
• Molecular Weight: 2394.78 g/mol
• Exact Mass: 2393.04
• IUPAC Name: (2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[(2S)-6-[2-[(5R)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]-3-oxohexan-2-yl]-6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxamide;3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid
• SMILES: Cc1cncn1-c1cc(C(=O)Nc2cccc(CCc3ccc4c(C(=O)C[C@@H](C)C(=O)NCCOCCOCCC(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1.Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](N)C(C)(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(=O)CCOCCOCCCC(=O)[C@H](C)NC(=O)c2n[nH]c3cc(CCc4cccc(NC(=O)c5cc(-n6cncc6C)cc(C(F)(F)F)c5)c4)ccc23)C(C)(C)C)cc1
• InChI: InChI=1S/C63H72F3N9O9S.C39H41F3N6O7.C24H33N3O3S/c1-37-33-67-35-75(37)48-29-45(28-46(30-48)63(64,65)66)58(79)71-47-11-8-10-41(26-47)13-14-42-15-20-51-53(27-42)72-73-56(51)60(81)70-39(3)55(78)12-9-22-83-24-25-84-23-21-49(76)31-52(62(5,6)7)61(82)74-34-50(77)32-54(74)59(80)69-38(2)43-16-18-44(19-17-43)57-40(4)68-36-85-57;1-24(37(52)44-11-13-55-15-14-54-12-10-35(50)51)16-34(49)36-32-9-8-27(18-33(32)46-47-36)7-6-26-4-3-5-30(17-26)45-38(53)28-19-29(39(40,41)42)21-31(20-28)48-23-43-22-25(48)2;1-14(16-6-8-17(9-7-16)21-15(2)26-13-31-21)10-20(29)19-11-18(28)12-27(19)23(30)22(25)24(3,4)5/h8,10-11,15-20,26-30,33,35-36,38-39,50,52,54,77H,9,12-14,21-25,31-32,34H2,1-7H3,(H,69,80)(H,70,81)(H,71,79)(H,72,73);3-5,8-9,17-24H,6-7,10-16H2,1-2H3,(H,44,52)(H,45,53)(H,46,47)(H,50,51);6-9,13-14,18-19,22,28H,10-12,25H2,1-5H3/t38-,39-,50+,52-,54-;24-;14-,18-,19+,22+/m011/s1
• InChIKey: AYLWKUIFQUQHSD-OFEXKKGHSA-N
• XLogP: 19.36
• TPSA: 513.88 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 51
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2394.78
LogP ≤ 5	19.36
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[(2S)-6-[2-[(5R)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]-3-oxohexan-2-yl]-6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxamide;3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid?

The IUPAC name of (2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[(2S)-6-[2-[(5R)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]-3-oxohexan-2-yl]-6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxamide;3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid (CID 157270409) is (2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[(2S)-6-[2-[(5R)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]-3-oxohexan-2-yl]-6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxamide;3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for (2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[(2S)-6-[2-[(5R)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]-3-oxohexan-2-yl]-6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxamide;3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for (2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[(2S)-6-[2-[(5R)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]-3-oxohexan-2-yl]-6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxamide;3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid is Cc1cncn1-c1cc(C(=O)Nc2cccc(CCc3ccc4c(C(=O)C[C@@H](C)C(=O)NCCOCCOCCC(=O)O)n[nH]c4c3)c2)cc(C(F)(F)F)c1.Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](N)C(C)(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(=O)CCOCCOCCCC(=O)[C@H](C)NC(=O)c2n[nH]c3cc(CCc4cccc(NC(=O)c5cc(-n6cncc6C)cc(C(F)(F)F)c5)c4)ccc23)C(C)(C)C)cc1.

What is the InChIKey of (2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[(2S)-6-[2-[(5R)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]-3-oxohexan-2-yl]-6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxamide;3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid?

The InChIKey is AYLWKUIFQUQHSD-OFEXKKGHSA-N. The full InChI is InChI=1S/C63H72F3N9O9S.C39H41F3N6O7.C24H33N3O3S/c1-37-33-67-35-75(37)48-29-45(28-46(30-48)63(64,65)66)58(79)71-47-11-8-10-41(26-47)13-14-42-15-20-51-53(27-42)72-73-56(51)60(81)70-39(3)55(78)12-9-22-83-24-25-84-23-21-49(76)31-52(62(5,6)7)61(82)74-34-50(77)32-54(74)59(80)69-38(2)43-16-18-44(19-17-43)57-40(4)68-36-85-57;1-24(37(52)44-11-13-55-15-14-54-12-10-35(50)51)16-34(49)36-32-9-8-27(18-33(32)46-47-36)7-6-26-4-3-5-30(17-26)45-38(53)28-19-29(39(40,41)42)21-31(20-28)48-23-43-22-25(48)2;1-14(16-6-8-17(9-7-16)21-15(2)26-13-31-21)10-20(29)19-11-18(28)12-27(19)23(30)22(25)24(3,4)5/h8,10-11,15-20,26-30,33,35-36,38-39,50,52,54,77H,9,12-14,21-25,31-32,34H2,1-7H3,(H,69,80)(H,70,81)(H,71,79)(H,72,73);3-5,8-9,17-24H,6-7,10-16H2,1-2H3,(H,44,52)(H,45,53)(H,46,47)(H,50,51);6-9,13-14,18-19,22,28H,10-12,25H2,1-5H3/t38-,39-,50+,52-,54-;24-;14-,18-,19+,22+/m011/s1.

What are the key properties of (2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[(2S)-6-[2-[(5R)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]-3-oxohexan-2-yl]-6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxamide;3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid?

(2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[(2S)-6-[2-[(5R)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]-3-oxohexan-2-yl]-6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxamide;3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid has a molecular weight of 2394.78 g/mol, XLogP of 19.36, 51 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;N-[(2S)-6-[2-[(5R)-5-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-6,6-dimethyl-3-oxoheptoxy]ethoxy]-3-oxohexan-2-yl]-6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazole-3-carboxamide;3-[2-[2-[[(2R)-2-methyl-4-[6-[2-[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]-1H-indazol-3-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 157270409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).