(2S,4R)-1-[(2S)-2-[3-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C40H55N5O9S — CID 172835162

About (2S,4R)-1-[(2S)-2-[3-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 172835162) has the molecular formula C40H55N5O9S and a molecular weight of 781.97 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[3-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 172835162
• Molecular Formula: C40H55N5O9S
• Molecular Weight: 781.97 g/mol
• Exact Mass: 781.37
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(CCNC(=O)CCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1OC
• InChI: InChI=1S/C40H55N5O9S/c1-26-36(55-25-43-26)29-10-7-28(8-11-29)23-42-38(49)31-22-30(46)24-45(31)39(50)37(40(2,3)4)44-35(48)15-18-54-20-19-53-17-14-34(47)41-16-13-27-9-12-32(51-5)33(21-27)52-6/h7-12,21,25,30-31,37,46H,13-20,22-24H2,1-6H3,(H,41,47)(H,42,49)(H,44,48)/t30-,31+,37-/m1/s1
• InChIKey: WAYYAJFGIMQBJM-UGNDHHRCSA-N
• XLogP: 3.42
• TPSA: 177.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.97
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[3-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 172835162) is (2S,4R)-1-[(2S)-2-[3-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[3-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1ccc(CCNC(=O)CCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1OC.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is WAYYAJFGIMQBJM-UGNDHHRCSA-N. The full InChI is InChI=1S/C40H55N5O9S/c1-26-36(55-25-43-26)29-10-7-28(8-11-29)23-42-38(49)31-22-30(46)24-45(31)39(50)37(40(2,3)4)44-35(48)15-18-54-20-19-53-17-14-34(47)41-16-13-27-9-12-32(51-5)33(21-27)52-6/h7-12,21,25,30-31,37,46H,13-20,22-24H2,1-6H3,(H,41,47)(H,42,49)(H,44,48)/t30-,31+,37-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[3-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 781.97 g/mol, XLogP of 3.42, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172835162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).