(2S,4R)-1-[(2S)-2-[[7-[4-[4-[5-(2,3-dihydrofuran-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-6-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C49H61N11O6S — CID 166885596

About (2S,4R)-1-[(2S)-2-[[7-[4-[4-[5-(2,3-dihydrofuran-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-6-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-[4-[5-(2,3-dihydrofuran-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-6-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166885596) has the molecular formula C49H61N11O6S and a molecular weight of 932.16 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[7-[4-[4-[5-(2,3-dihydrofuran-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-6-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-[4-[5-(2,3-dihydrofuran-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-6-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 166885596
• Molecular Formula: C49H61N11O6S
• Molecular Weight: 932.16 g/mol
• Exact Mass: 931.45
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[7-[4-[4-[5-(2,3-dihydrofuran-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-6-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)CCCCC(=O)CN2CCN(c3ccc(-c4cnc(NCC5CC=CO5)n5cnnc45)cc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C49H61N11O6S/c1-32-43(67-31-53-32)35-13-11-33(12-14-35)25-50-46(64)41-24-38(62)29-59(41)47(65)44(49(2,3)4)55-42(63)10-6-5-8-37(61)28-57-19-21-58(22-20-57)36-17-15-34(16-18-36)40-27-52-48(60-30-54-56-45(40)60)51-26-39-9-7-23-66-39/h7,11-18,23,27,30-31,38-39,41,44,62H,5-6,8-10,19-22,24-26,28-29H2,1-4H3,(H,50,64)(H,51,52)(H,55,63)/t38-,39?,41+,44-/m1/s1
• InChIKey: XDXOIBSYZRZQTI-BSTUFDSESA-N
• XLogP: 5.00
• TPSA: 199.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.16
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
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-[[7-[4-[4-[5-(2,3-dihydrofuran-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-6-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-[4-[5-(2,3-dihydrofuran-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-6-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 166885596) is (2S,4R)-1-[(2S)-2-[[7-[4-[4-[5-(2,3-dihydrofuran-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-6-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-[4-[5-(2,3-dihydrofuran-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-6-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-[4-[5-(2,3-dihydrofuran-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-6-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)CCCCC(=O)CN2CCN(c3ccc(-c4cnc(NCC5CC=CO5)n5cnnc45)cc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[7-[4-[4-[5-(2,3-dihydrofuran-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-6-oxoheptanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is XDXOIBSYZRZQTI-BSTUFDSESA-N. The full InChI is InChI=1S/C49H61N11O6S/c1-32-43(67-31-53-32)35-13-11-33(12-14-35)25-50-46(64)41-24-38(62)29-59(41)47(65)44(49(2,3)4)55-42(63)10-6-5-8-37(61)28-57-19-21-58(22-20-57)36-17-15-34(16-18-36)40-27-52-48(60-30-54-56-45(40)60)51-26-39-9-7-23-66-39/h7,11-18,23,27,30-31,38-39,41,44,62H,5-6,8-10,19-22,24-26,28-29H2,1-4H3,(H,50,64)(H,51,52)(H,55,63)/t38-,39?,41+,44-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[7-[4-[4-[5-(2,3-dihydrofuran-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-6-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-[4-[5-(2,3-dihydrofuran-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-6-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 932.16 g/mol, XLogP of 5.00, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[7-[4-[4-[5-(2,3-dihydrofuran-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-6-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 166885596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).