1-[2-[7-[7-acetamido-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-5-yl]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C51H66N6O10S2 — CID 175496982

About 1-[2-[7-[7-acetamido-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-5-yl]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[7-[7-acetamido-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-5-yl]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 175496982) has the molecular formula C51H66N6O10S2 and a molecular weight of 987.25 g/mol. Its IUPAC name is 1-[2-[7-[7-acetamido-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-5-yl]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[7-[7-acetamido-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-5-yl]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 175496982
• Molecular Formula: C51H66N6O10S2
• Molecular Weight: 987.25 g/mol
• Exact Mass: 986.43
• IUPAC Name: 1-[2-[7-[7-acetamido-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-5-yl]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cc(CCCCCCCNC(C(=O)N4CC(O)CC4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc(NC(C)=O)c3C2=O)ccc1OC
• InChI: InChI=1S/C51H66N6O10S2/c1-9-67-43-25-36(20-21-42(43)66-7)41(29-69(8,64)65)57-48(61)38-23-34(24-39(55-32(3)58)44(38)49(57)62)15-13-11-10-12-14-22-52-46(51(4,5)6)50(63)56-28-37(59)26-40(56)47(60)53-27-33-16-18-35(19-17-33)45-31(2)54-30-68-45/h16-21,23-25,30,37,40-41,46,52,59H,9-15,22,26-29H2,1-8H3,(H,53,60)(H,55,58)/t37?,40?,41-,46?/m1/s1
• InChIKey: IBIOWJONVSPMIN-PYJBGCLASA-N
• XLogP: 6.64
• TPSA: 213.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.25
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[7-acetamido-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-5-yl]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[7-[7-acetamido-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-5-yl]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 175496982) is 1-[2-[7-[7-acetamido-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-5-yl]heptylamino]-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 1-[2-[7-[7-acetamido-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-5-yl]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[7-[7-acetamido-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-5-yl]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cc(CCCCCCCNC(C(=O)N4CC(O)CC4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc(NC(C)=O)c3C2=O)ccc1OC.

What is the InChIKey of 1-[2-[7-[7-acetamido-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-5-yl]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is IBIOWJONVSPMIN-PYJBGCLASA-N. The full InChI is InChI=1S/C51H66N6O10S2/c1-9-67-43-25-36(20-21-42(43)66-7)41(29-69(8,64)65)57-48(61)38-23-34(24-39(55-32(3)58)44(38)49(57)62)15-13-11-10-12-14-22-52-46(51(4,5)6)50(63)56-28-37(59)26-40(56)47(60)53-27-33-16-18-35(19-17-33)45-31(2)54-30-68-45/h16-21,23-25,30,37,40-41,46,52,59H,9-15,22,26-29H2,1-8H3,(H,53,60)(H,55,58)/t37?,40?,41-,46?/m1/s1.

What are the key properties of 1-[2-[7-[7-acetamido-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-5-yl]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[7-[7-acetamido-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-5-yl]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 987.25 g/mol, XLogP of 6.64, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-[7-acetamido-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-5-yl]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175496982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).