(2S,4R)-1-[(2S)-2-[3-[2-[2-[4-[4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C57H71BrN8O10S — CID 163463617

About (2S,4R)-1-[(2S)-2-[3-[2-[2-[4-[4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[2-[2-[4-[4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 163463617) has the molecular formula C57H71BrN8O10S and a molecular weight of 1140.21 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[2-[2-[4-[4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]propanoylamino]-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-[3-[2-[2-[4-[4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 163463617
• Molecular Formula: C57H71BrN8O10S
• Molecular Weight: 1140.21 g/mol
• Exact Mass: 1138.42
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[2-[2-[4-[4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Cc3ccc(C(=O)CCCOCCOCCOCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3OC)nc2N1Cc1ccc(Br)cc1
• InChI: InChI=1S/C57H71BrN8O10S/c1-8-44-55(71)64(6)46-32-59-49(62-53(46)65(44)33-38-13-19-42(58)20-14-38)29-41-18-17-40(28-48(41)73-7)47(68)10-9-22-74-24-26-76-27-25-75-23-21-50(69)63-52(57(3,4)5)56(72)66-34-43(67)30-45(66)54(70)60-31-37-11-15-39(16-12-37)51-36(2)61-35-77-51/h11-20,28,32,35,43-45,52,67H,8-10,21-27,29-31,33-34H2,1-7H3,(H,60,70)(H,63,69)/t43-,44-,45+,52-/m1/s1
• InChIKey: BQRBCCSBELQPEK-XELICSDISA-N
• XLogP: 7.24
• TPSA: 214.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.21
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[3-[2-[2-[4-[4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]propanoylamino]-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-[3-[2-[2-[4-[4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 163463617) is (2S,4R)-1-[(2S)-2-[3-[2-[2-[4-[4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]propanoylamino]-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-[3-[2-[2-[4-[4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]propanoylamino]-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-[3-[2-[2-[4-[4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC[C@@H]1C(=O)N(C)c2cnc(Cc3ccc(C(=O)CCCOCCOCCOCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3OC)nc2N1Cc1ccc(Br)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[2-[2-[4-[4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is BQRBCCSBELQPEK-XELICSDISA-N. The full InChI is InChI=1S/C57H71BrN8O10S/c1-8-44-55(71)64(6)46-32-59-49(62-53(46)65(44)33-38-13-19-42(58)20-14-38)29-41-18-17-40(28-48(41)73-7)47(68)10-9-22-74-24-26-76-27-25-75-23-21-50(69)63-52(57(3,4)5)56(72)66-34-43(67)30-45(66)54(70)60-31-37-11-15-39(16-12-37)51-36(2)61-35-77-51/h11-20,28,32,35,43-45,52,67H,8-10,21-27,29-31,33-34H2,1-7H3,(H,60,70)(H,63,69)/t43-,44-,45+,52-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[2-[2-[4-[4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[3-[2-[2-[4-[4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1140.21 g/mol, XLogP of 7.24, 26 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[2-[2-[4-[4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-4-oxobutoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163463617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).