(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[3-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C56H72N6O11S — CID 171526111

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[3-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[3-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 171526111) has the molecular formula C56H72N6O11S and a molecular weight of 1037.29 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[3-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[3-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 171526111
• Molecular Formula: C56H72N6O11S
• Molecular Weight: 1037.29 g/mol
• Exact Mass: 1036.50
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[3-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(NC(=O)CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1C(=O)N[C@H](C)c1cccc2ccccc12
• InChI: InChI=1S/C56H72N6O11S/c1-37-14-19-43(32-47(37)53(66)59-38(2)45-13-9-11-41-10-7-8-12-46(41)45)60-49(64)20-22-69-24-26-71-28-30-73-31-29-72-27-25-70-23-21-50(65)61-52(56(4,5)6)55(68)62-35-44(63)33-48(62)54(67)57-34-40-15-17-42(18-16-40)51-39(3)58-36-74-51/h7-19,32,36,38,44,48,52,63H,20-31,33-35H2,1-6H3,(H,57,67)(H,59,66)(H,60,64)(H,61,65)/t38-,44-,48+,52-/m1/s1
• InChIKey: OGQYQGNARDYHAX-KOWXDTJESA-N
• XLogP: 6.68
• TPSA: 215.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.29
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[3-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[3-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 171526111) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[3-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-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)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[3-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[3-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ccc(NC(=O)CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1C(=O)N[C@H](C)c1cccc2ccccc12.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[3-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is OGQYQGNARDYHAX-KOWXDTJESA-N. The full InChI is InChI=1S/C56H72N6O11S/c1-37-14-19-43(32-47(37)53(66)59-38(2)45-13-9-11-41-10-7-8-12-46(41)45)60-49(64)20-22-69-24-26-71-28-30-73-31-29-72-27-25-70-23-21-50(65)61-52(56(4,5)6)55(68)62-35-44(63)33-48(62)54(67)57-34-40-15-17-42(18-16-40)51-39(3)58-36-74-51/h7-19,32,36,38,44,48,52,63H,20-31,33-35H2,1-6H3,(H,57,67)(H,59,66)(H,60,64)(H,61,65)/t38-,44-,48+,52-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[3-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[3-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1037.29 g/mol, XLogP of 6.68, 28 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[3-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171526111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).