1-[2-[[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;4-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide

C47H58N8O8S2 — CID 176676267

About 1-[2-[[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;4-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide

1-[2-[[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;4-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide (PubChem CID 176676267) has the molecular formula C47H58N8O8S2 and a molecular weight of 927.16 g/mol. Its IUPAC name is 1-[2-[[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;4-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 1-[2-[[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;4-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
• PubChem CID: 176676267
• Molecular Formula: C47H58N8O8S2
• Molecular Weight: 927.16 g/mol
• Exact Mass: 926.38
• IUPAC Name: 1-[2-[[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;4-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
• SMILES: Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1.Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)COCCOCCOCCNC=O)C(C)(C)C)cc1
• InChI: InChI=1S/C31H45N5O7S.C16H13N3OS/c1-22-27(44-21-34-22)24-9-7-23(8-10-24)18-33-29(39)25-6-5-12-36(25)30(40)28(31(2,3)4)35-26(38)19-43-17-16-42-15-14-41-13-11-32-20-37;1-11-5-7-12(8-6-11)15(20)19-16-18-14(10-21-16)13-4-2-3-9-17-13/h7-10,20-21,25,28H,5-6,11-19H2,1-4H3,(H,32,37)(H,33,39)(H,35,38);2-10H,1H3,(H,18,19,20)
• InChIKey: VOCYNVLGNWNGTN-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 203.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.16
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;4-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide?

The IUPAC name of 1-[2-[[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;4-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide (CID 176676267) is 1-[2-[[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;4-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 1-[2-[[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;4-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 1-[2-[[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;4-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide is Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1.Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)COCCOCCOCCNC=O)C(C)(C)C)cc1.

What is the InChIKey of 1-[2-[[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;4-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide?

The InChIKey is VOCYNVLGNWNGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O7S.C16H13N3OS/c1-22-27(44-21-34-22)24-9-7-23(8-10-24)18-33-29(39)25-6-5-12-36(25)30(40)28(31(2,3)4)35-26(38)19-43-17-16-42-15-14-41-13-11-32-20-37;1-11-5-7-12(8-6-11)15(20)19-16-18-14(10-21-16)13-4-2-3-9-17-13/h7-10,20-21,25,28H,5-6,11-19H2,1-4H3,(H,32,37)(H,33,39)(H,35,38);2-10H,1H3,(H,18,19,20).

What are the key properties of 1-[2-[[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;4-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide?

1-[2-[[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;4-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide has a molecular weight of 927.16 g/mol, XLogP of 5.82, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;4-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 176676267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).