(2S,4R)-1-[(2S)-2-[[7-[4-[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C54H58F2N8O6S — CID 177047082

About (2S,4R)-1-[(2S)-2-[[7-[4-[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]piperazin-1-yl]-7-oxoheptanoyl]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-[[7-[4-[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 177047082) has the molecular formula C54H58F2N8O6S and a molecular weight of 985.17 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[7-[4-[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]piperazin-1-yl]-7-oxoheptanoyl]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-[[7-[4-[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 177047082
• Molecular Formula: C54H58F2N8O6S
• Molecular Weight: 985.17 g/mol
• Exact Mass: 984.42
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[7-[4-[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]piperazin-1-yl]-7-oxoheptanoyl]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)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCC(=O)N2CCN(C(=O)c3ccc4nc(-c5ccc(F)cc5)c(-c5ccc(F)cc5)nc4c3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C54H58F2N8O6S/c1-33-49(71-32-58-33)37-12-10-34(11-13-37)30-57-51(68)44-29-41(65)31-64(44)53(70)50(54(2,3)4)61-45(66)8-6-5-7-9-46(67)62-24-26-63(27-25-62)52(69)38-18-23-42-43(28-38)60-48(36-16-21-40(56)22-17-36)47(59-42)35-14-19-39(55)20-15-35/h10-23,28,32,41,44,50,65H,5-9,24-27,29-31H2,1-4H3,(H,57,68)(H,61,66)/t41-,44+,50-/m1/s1
• InChIKey: ZJWZJJKJOBNALI-YMCKWGLLSA-N
• XLogP: 7.72
• TPSA: 178.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.17
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[7-[4-[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]piperazin-1-yl]-7-oxoheptanoyl]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-[[7-[4-[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 177047082) is (2S,4R)-1-[(2S)-2-[[7-[4-[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]piperazin-1-yl]-7-oxoheptanoyl]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-[[7-[4-[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]piperazin-1-yl]-7-oxoheptanoyl]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-[[7-[4-[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]piperazin-1-yl]-7-oxoheptanoyl]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)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCC(=O)N2CCN(C(=O)c3ccc4nc(-c5ccc(F)cc5)c(-c5ccc(F)cc5)nc4c3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[7-[4-[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]piperazin-1-yl]-7-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is ZJWZJJKJOBNALI-YMCKWGLLSA-N. The full InChI is InChI=1S/C54H58F2N8O6S/c1-33-49(71-32-58-33)37-12-10-34(11-13-37)30-57-51(68)44-29-41(65)31-64(44)53(70)50(54(2,3)4)61-45(66)8-6-5-7-9-46(67)62-24-26-63(27-25-62)52(69)38-18-23-42-43(28-38)60-48(36-16-21-40(56)22-17-36)47(59-42)35-14-19-39(55)20-15-35/h10-23,28,32,41,44,50,65H,5-9,24-27,29-31H2,1-4H3,(H,57,68)(H,61,66)/t41-,44+,50-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[7-[4-[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]piperazin-1-yl]-7-oxoheptanoyl]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-[[7-[4-[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]piperazin-1-yl]-7-oxoheptanoyl]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 985.17 g/mol, XLogP of 7.72, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[7-[4-[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]piperazin-1-yl]-7-oxoheptanoyl]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 177047082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).