(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[[2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C53H68N8O13S3 — CID 139402603

About (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[[2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[[2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 139402603) has the molecular formula C53H68N8O13S3 and a molecular weight of 1121.37 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[[2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-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-[[2-[2-[2-[2-[[2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 139402603
• Molecular Formula: C53H68N8O13S3
• Molecular Weight: 1121.37 g/mol
• Exact Mass: 1120.41
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[[2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(-c2cn(C)c(=O)c3cc(/C(N)=N/C4CCS(=O)(=O)CC4)sc23)ccc1OCC(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
• InChI: InChI=1S/C53H68N8O13S3/c1-32-46(75-31-57-32)34-9-7-33(8-10-34)26-56-50(65)40-24-37(62)27-61(40)52(67)48(53(2,3)4)59-45(64)29-73-20-19-72-18-17-71-16-15-55-44(63)30-74-41-12-11-35(23-42(41)70-6)39-28-60(5)51(66)38-25-43(76-47(38)39)49(54)58-36-13-21-77(68,69)22-14-36/h7-12,23,25,28,31,36-37,40,48,62H,13-22,24,26-27,29-30H2,1-6H3,(H2,54,58)(H,55,63)(H,56,65)(H,59,64)/t37-,40+,48-/m1/s1
• InChIKey: PGNSXFALSCGYON-IRWBLGSJSA-N
• XLogP: 3.34
• TPSA: 281.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.37
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[[2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-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-[[2-[2-[2-[2-[[2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 139402603) is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[[2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-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-[[2-[2-[2-[2-[[2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-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-[[2-[2-[2-[2-[[2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1cc(-c2cn(C)c(=O)c3cc(/C(N)=N/C4CCS(=O)(=O)CC4)sc23)ccc1OCC(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[[2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is PGNSXFALSCGYON-IRWBLGSJSA-N. The full InChI is InChI=1S/C53H68N8O13S3/c1-32-46(75-31-57-32)34-9-7-33(8-10-34)26-56-50(65)40-24-37(62)27-61(40)52(67)48(53(2,3)4)59-45(64)29-73-20-19-72-18-17-71-16-15-55-44(63)30-74-41-12-11-35(23-42(41)70-6)39-28-60(5)51(66)38-25-43(76-47(38)39)49(54)58-36-13-21-77(68,69)22-14-36/h7-12,23,25,28,31,36-37,40,48,62H,13-22,24,26-27,29-30H2,1-6H3,(H2,54,58)(H,55,63)(H,56,65)(H,59,64)/t37-,40+,48-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[[2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[[2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1121.37 g/mol, XLogP of 3.34, 24 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[[2-[4-[2-[N'-(1,1-dioxothian-4-yl)carbamimidoyl]-5-methyl-4-oxothieno[3,2-c]pyridin-7-yl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139402603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).