(2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoic acid;(2R,4S)-1-[(2S)-2-[3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C107H127Cl2N9O19S2 — CID 158567701

About (2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoic acid;(2R,4S)-1-[(2S)-2-[3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoic acid;(2R,4S)-1-[(2S)-2-[3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 158567701) has the molecular formula C107H127Cl2N9O19S2 and a molecular weight of 1978.28 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoic acid;(2R,4S)-1-[(2S)-2-[3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoic acid;(2R,4S)-1-[(2S)-2-[3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 158567701
• Molecular Formula: C107H127Cl2N9O19S2
• Molecular Weight: 1978.28 g/mol
• Exact Mass: 1975.81
• IUPAC Name: (2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoic acid;(2R,4S)-1-[(2S)-2-[3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(CC(=O)Cc2ccc(Oc3ccnc(C(=O)CCCOCCOCCC(=O)N[C@H](C(=O)N4C[C@@H](O)C[C@@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)c3)cc2)ccc1Cl.Cc1cc(CC(=O)Cc2ccc(Oc3ccnc(C(=O)CCCOCCOCCC(=O)O)c3)cc2)ccc1Cl.Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1
• InChI: InChI=1S/C53H62ClN5O9S.C30H32ClNO7.C24H33N3O3S/c1-33-26-37(11-18-44(33)54)28-40(60)27-36-9-16-42(17-10-36)68-43-19-21-55-45(30-43)47(62)8-7-22-66-24-25-67-23-20-48(63)58-50(53(4,5)6)52(65)59-31-41(61)29-46(59)51(64)57-34(2)38-12-14-39(15-13-38)49-35(3)56-32-69-49;1-21-17-23(6-9-27(21)31)19-24(33)18-22-4-7-25(8-5-22)39-26-10-12-32-28(20-26)29(34)3-2-13-37-15-16-38-14-11-30(35)36;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/h9-19,21,26,30,32,34,41,46,50,61H,7-8,20,22-25,27-29,31H2,1-6H3,(H,57,64)(H,58,63);4-10,12,17,20H,2-3,11,13-16,18-19H2,1H3,(H,35,36);6-9,13-14,18-19,22,28H,10-12,25H2,1-5H3/t34-,41-,46+,50+;;14-,18+,19-,22-/m0.1/s1
• InChIKey: HRRLOTFVFBWQGC-BWHLMBTJSA-N
• XLogP: 17.56
• TPSA: 394.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 46
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1978.28
LogP ≤ 5	17.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoic acid;(2R,4S)-1-[(2S)-2-[3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoic acid;(2R,4S)-1-[(2S)-2-[3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 158567701) is (2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoic acid;(2R,4S)-1-[(2S)-2-[3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoic acid;(2R,4S)-1-[(2S)-2-[3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoic acid;(2R,4S)-1-[(2S)-2-[3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1cc(CC(=O)Cc2ccc(Oc3ccnc(C(=O)CCCOCCOCCC(=O)N[C@H](C(=O)N4C[C@@H](O)C[C@@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)c3)cc2)ccc1Cl.Cc1cc(CC(=O)Cc2ccc(Oc3ccnc(C(=O)CCCOCCOCCC(=O)O)c3)cc2)ccc1Cl.Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1.

What is the InChIKey of (2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoic acid;(2R,4S)-1-[(2S)-2-[3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is HRRLOTFVFBWQGC-BWHLMBTJSA-N. The full InChI is InChI=1S/C53H62ClN5O9S.C30H32ClNO7.C24H33N3O3S/c1-33-26-37(11-18-44(33)54)28-40(60)27-36-9-16-42(17-10-36)68-43-19-21-55-45(30-43)47(62)8-7-22-66-24-25-67-23-20-48(63)58-50(53(4,5)6)52(65)59-31-41(61)29-46(59)51(64)57-34(2)38-12-14-39(15-13-38)49-35(3)56-32-69-49;1-21-17-23(6-9-27(21)31)19-24(33)18-22-4-7-25(8-5-22)39-26-10-12-32-28(20-26)29(34)3-2-13-37-15-16-38-14-11-30(35)36;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/h9-19,21,26,30,32,34,41,46,50,61H,7-8,20,22-25,27-29,31H2,1-6H3,(H,57,64)(H,58,63);4-10,12,17,20H,2-3,11,13-16,18-19H2,1H3,(H,35,36);6-9,13-14,18-19,22,28H,10-12,25H2,1-5H3/t34-,41-,46+,50+;;14-,18+,19-,22-/m0.1/s1.

What are the key properties of (2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoic acid;(2R,4S)-1-[(2S)-2-[3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoic acid;(2R,4S)-1-[(2S)-2-[3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1978.28 g/mol, XLogP of 17.56, 46 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoic acid;(2R,4S)-1-[(2S)-2-[3-[2-[4-[4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158567701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).