(2S,4R)-1-[(2S)-2-[[2-(2-ethoxyethoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C29H41N3O6S — CID 170070589

About (2S,4R)-1-[(2S)-2-[[2-(2-ethoxyethoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-(2-ethoxyethoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170070589) has the molecular formula C29H41N3O6S and a molecular weight of 559.73 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-(2-ethoxyethoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-(2-ethoxyethoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170070589
• Molecular Formula: C29H41N3O6S
• Molecular Weight: 559.73 g/mol
• Exact Mass: 559.27
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-(2-ethoxyethoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2sccc2C)cc1)C(C)(C)C
• InChI: InChI=1S/C29H41N3O6S/c1-6-37-12-13-38-18-24(34)31-26(29(3,4)5)28(36)32-17-22(33)15-23(32)27(35)30-16-20-7-9-21(10-8-20)25-19(2)11-14-39-25/h7-11,14,22-23,26,33H,6,12-13,15-18H2,1-5H3,(H,30,35)(H,31,34)/t22-,23+,26-/m1/s1
• InChIKey: XWAUVIVMEBBAOX-MVERNJQCSA-N
• XLogP: 2.89
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.73
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[2-(2-ethoxyethoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-(2-ethoxyethoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170070589) is (2S,4R)-1-[(2S)-2-[[2-(2-ethoxyethoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-(2-ethoxyethoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-(2-ethoxyethoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2sccc2C)cc1)C(C)(C)C.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-(2-ethoxyethoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is XWAUVIVMEBBAOX-MVERNJQCSA-N. The full InChI is InChI=1S/C29H41N3O6S/c1-6-37-12-13-38-18-24(34)31-26(29(3,4)5)28(36)32-17-22(33)15-23(32)27(35)30-16-20-7-9-21(10-8-20)25-19(2)11-14-39-25/h7-11,14,22-23,26,33H,6,12-13,15-18H2,1-5H3,(H,30,35)(H,31,34)/t22-,23+,26-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-(2-ethoxyethoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-(2-ethoxyethoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 559.73 g/mol, XLogP of 2.89, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-(2-ethoxyethoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170070589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).