(2S,4R)-1-[(2R)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R,2R)-2-hydroxy-3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide

C53H68N14O6S2 — CID 176737452

About (2S,4R)-1-[(2R)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R,2R)-2-hydroxy-3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R,2R)-2-hydroxy-3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide (PubChem CID 176737452) has the molecular formula C53H68N14O6S2 and a molecular weight of 1061.35 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R,2R)-2-hydroxy-3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R,2R)-2-hydroxy-3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide
• PubChem CID: 176737452
• Molecular Formula: C53H68N14O6S2
• Molecular Weight: 1061.35 g/mol
• Exact Mass: 1060.49
• IUPAC Name: (2S,4R)-1-[(2R)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R,2R)-2-hydroxy-3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C(C)C)n2cc(OCCCCN3CCCN(c4nccc(-c5noc([C@@]6(C)CCCc7sc(N)c(C#N)c76)n5)n4)[C@@H](C)C3)nn2)[C@H](O)C(C)C)cc1
• InChI: InChI=1S/C53H68N14O6S2/c1-30(2)44(50(71)66-27-36(68)24-39(66)49(70)59-43(45(69)31(3)4)34-13-15-35(16-14-34)46-33(6)57-29-74-46)67-28-41(61-63-67)72-23-9-8-20-64-21-11-22-65(32(5)26-64)52-56-19-17-38(58-52)48-60-51(73-62-48)53(7)18-10-12-40-42(53)37(25-54)47(55)75-40/h13-17,19,28-32,36,39,43-45,68-69H,8-12,18,20-24,26-27,55H2,1-7H3,(H,59,70)/t32-,36+,39-,43+,44+,45+,53-/m0/s1
• InChIKey: UOPUPQQVHPRQIN-BPVJRGFKSA-N
• XLogP: 6.50
• TPSA: 263.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.35
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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-[(2R)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R,2R)-2-hydroxy-3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R,2R)-2-hydroxy-3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide (CID 176737452) is (2S,4R)-1-[(2R)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R,2R)-2-hydroxy-3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R,2R)-2-hydroxy-3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R,2R)-2-hydroxy-3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](C(C)C)n2cc(OCCCCN3CCCN(c4nccc(-c5noc([C@@]6(C)CCCc7sc(N)c(C#N)c76)n5)n4)[C@@H](C)C3)nn2)[C@H](O)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R,2R)-2-hydroxy-3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide?

The InChIKey is UOPUPQQVHPRQIN-BPVJRGFKSA-N. The full InChI is InChI=1S/C53H68N14O6S2/c1-30(2)44(50(71)66-27-36(68)24-39(66)49(70)59-43(45(69)31(3)4)34-13-15-35(16-14-34)46-33(6)57-29-74-46)67-28-41(61-63-67)72-23-9-8-20-64-21-11-22-65(32(5)26-64)52-56-19-17-38(58-52)48-60-51(73-62-48)53(7)18-10-12-40-42(53)37(25-54)47(55)75-40/h13-17,19,28-32,36,39,43-45,68-69H,8-12,18,20-24,26-27,55H2,1-7H3,(H,59,70)/t32-,36+,39-,43+,44+,45+,53-/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R,2R)-2-hydroxy-3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R,2R)-2-hydroxy-3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide has a molecular weight of 1061.35 g/mol, XLogP of 6.50, 18 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R,2R)-2-hydroxy-3-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176737452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).