(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C₃₂H₅₁N₅O₆S — CID 157022739

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 157022739) has the molecular formula C₃₂H₅₁N₅O₆S and a molecular weight of 633.86 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 157022739
• Molecular Formula: C₃₂H₅₁N₅O₆S
• Molecular Weight: 633.86 g/mol
• Exact Mass: 633.36
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CNCCOCCOCCOCC(=O)N[C@H](CN1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C
• InChI: InChI=1S/C32H51N5O6S/c1-22(24-7-9-25(10-8-24)30-23(2)34-21-44-30)35-31(40)27-17-26(38)18-37(27)19-28(32(3,4)5)36-29(39)20-43-16-15-42-14-13-41-12-11-33-6/h7-10,21-22,26-28,33,38H,11-20H2,1-6H3,(H,35,40)(H,36,39)/t22-,26+,27-,28+/m0/s1
• InChIKey: CQHCVBNDTVYLGH-VLQWODCGSA-N
• XLogP: 2.53
• TPSA: 134.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.86
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 157022739) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-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,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CNCCOCCOCCOCC(=O)N[C@H](CN1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is CQHCVBNDTVYLGH-VLQWODCGSA-N. The full InChI is InChI=1S/C32H51N5O6S/c1-22(24-7-9-25(10-8-24)30-23(2)34-21-44-30)35-31(40)27-17-26(38)18-37(27)19-28(32(3,4)5)36-29(39)20-43-16-15-42-14-13-41-12-11-33-6/h7-10,21-22,26-28,33,38H,11-20H2,1-6H3,(H,35,40)(H,36,39)/t22-,26+,27-,28+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 633.86 g/mol, XLogP of 2.53, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157022739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157022739 — identifiers, structure, computed properties (public domain)

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