1-[(2S)-2-[[2-[9-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C48H62FN7O8S — CID 166666966

About 1-[(2S)-2-[[2-[9-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[(2S)-2-[[2-[9-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166666966) has the molecular formula C48H62FN7O8S and a molecular weight of 916.13 g/mol. Its IUPAC name is 1-[(2S)-2-[[2-[9-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]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: 1-[(2S)-2-[[2-[9-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 166666966
• Molecular Formula: C48H62FN7O8S
• Molecular Weight: 916.13 g/mol
• Exact Mass: 915.44
• IUPAC Name: 1-[(2S)-2-[[2-[9-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)[C@@H](NC(=O)COCCCCCCCCCOCC(=O)Nc2ccc(C(=O)Nc3ccc(F)cc3N)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C48H62FN7O8S/c1-31-43(65-30-52-31)33-14-12-32(13-15-33)26-51-46(61)40-25-37(57)27-56(40)47(62)44(48(2,3)4)55-42(59)29-64-23-11-9-7-5-6-8-10-22-63-28-41(58)53-36-19-16-34(17-20-36)45(60)54-39-21-18-35(49)24-38(39)50/h12-21,24,30,37,40,44,57H,5-11,22-23,25-29,50H2,1-4H3,(H,51,61)(H,53,58)(H,54,60)(H,55,59)/t37?,40?,44-/m1/s1
• InChIKey: AGMBKWPLZPKEGR-ABTKYALASA-N
• XLogP: 6.60
• TPSA: 214.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	916.13
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[2-[9-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]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 1-[(2S)-2-[[2-[9-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 166666966) is 1-[(2S)-2-[[2-[9-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]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 1-[(2S)-2-[[2-[9-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]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 1-[(2S)-2-[[2-[9-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)[C@@H](NC(=O)COCCCCCCCCCOCC(=O)Nc2ccc(C(=O)Nc3ccc(F)cc3N)cc2)C(C)(C)C)cc1.

What is the InChIKey of 1-[(2S)-2-[[2-[9-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is AGMBKWPLZPKEGR-ABTKYALASA-N. The full InChI is InChI=1S/C48H62FN7O8S/c1-31-43(65-30-52-31)33-14-12-32(13-15-33)26-51-46(61)40-25-37(57)27-56(40)47(62)44(48(2,3)4)55-42(59)29-64-23-11-9-7-5-6-8-10-22-63-28-41(58)53-36-19-16-34(17-20-36)45(60)54-39-21-18-35(49)24-38(39)50/h12-21,24,30,37,40,44,57H,5-11,22-23,25-29,50H2,1-4H3,(H,51,61)(H,53,58)(H,54,60)(H,55,59)/t37?,40?,44-/m1/s1.

What are the key properties of 1-[(2S)-2-[[2-[9-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[(2S)-2-[[2-[9-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]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 916.13 g/mol, XLogP of 6.60, 23 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[2-[9-[2-[4-[(2-amino-4-fluorophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]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 166666966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).