(2S,4R)-1-[(2S)-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]-N-[(1S)-1-[3-fluoro-4-(3-fluoro-4-pyridinyl)-2-hydroxyphenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

C51H60F2N14O6S — CID 178085986

About (2S,4R)-1-[(2S)-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]-N-[(1S)-1-[3-fluoro-4-(3-fluoro-4-pyridinyl)-2-hydroxyphenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-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]-N-[(1S)-1-[3-fluoro-4-(3-fluoro-4-pyridinyl)-2-hydroxyphenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 178085986) has the molecular formula C51H60F2N14O6S and a molecular weight of 1035.20 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-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]-N-[(1S)-1-[3-fluoro-4-(3-fluoro-4-pyridinyl)-2-hydroxyphenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-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]-N-[(1S)-1-[3-fluoro-4-(3-fluoro-4-pyridinyl)-2-hydroxyphenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 178085986
• Molecular Formula: C51H60F2N14O6S
• Molecular Weight: 1035.20 g/mol
• Exact Mass: 1034.45
• IUPAC Name: (2S,4R)-1-[(2S)-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]-N-[(1S)-1-[3-fluoro-4-(3-fluoro-4-pyridinyl)-2-hydroxyphenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2ccncc2F)c(F)c1O)n1cc(OCCCCN2CCCN(c3nccc(-c4noc([C@@]5(C)CCCc6sc(N)c(C#N)c65)n4)n3)[C@@H](C)C2)nn1
• InChI: InChI=1S/C51H60F2N14O6S/c1-28(2)43(48(71)66-26-31(68)22-38(66)47(70)58-30(4)32-11-12-34(42(53)44(32)69)33-13-16-56-24-36(33)52)67-27-40(61-63-67)72-21-7-6-18-64-19-9-20-65(29(3)25-64)50-57-17-14-37(59-50)46-60-49(73-62-46)51(5)15-8-10-39-41(51)35(23-54)45(55)74-39/h11-14,16-17,24,27-31,38,43,68-69H,6-10,15,18-22,25-26,55H2,1-5H3,(H,58,70)/t29-,30-,31+,38-,43-,51-/m0/s1
• InChIKey: ZZJPOPITDDRBJU-JDPGITOGSA-N
• XLogP: 6.12
• TPSA: 263.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.20
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-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]-N-[(1S)-1-[3-fluoro-4-(3-fluoro-4-pyridinyl)-2-hydroxyphenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-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]-N-[(1S)-1-[3-fluoro-4-(3-fluoro-4-pyridinyl)-2-hydroxyphenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 178085986) is (2S,4R)-1-[(2S)-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]-N-[(1S)-1-[3-fluoro-4-(3-fluoro-4-pyridinyl)-2-hydroxyphenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-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]-N-[(1S)-1-[3-fluoro-4-(3-fluoro-4-pyridinyl)-2-hydroxyphenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-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]-N-[(1S)-1-[3-fluoro-4-(3-fluoro-4-pyridinyl)-2-hydroxyphenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2ccncc2F)c(F)c1O)n1cc(OCCCCN2CCCN(c3nccc(-c4noc([C@@]5(C)CCCc6sc(N)c(C#N)c65)n4)n3)[C@@H](C)C2)nn1.

What is the InChIKey of (2S,4R)-1-[(2S)-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]-N-[(1S)-1-[3-fluoro-4-(3-fluoro-4-pyridinyl)-2-hydroxyphenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is ZZJPOPITDDRBJU-JDPGITOGSA-N. The full InChI is InChI=1S/C51H60F2N14O6S/c1-28(2)43(48(71)66-26-31(68)22-38(66)47(70)58-30(4)32-11-12-34(42(53)44(32)69)33-13-16-56-24-36(33)52)67-27-40(61-63-67)72-21-7-6-18-64-19-9-20-65(29(3)25-64)50-57-17-14-37(59-50)46-60-49(73-62-46)51(5)15-8-10-39-41(51)35(23-54)45(55)74-39/h11-14,16-17,24,27-31,38,43,68-69H,6-10,15,18-22,25-26,55H2,1-5H3,(H,58,70)/t29-,30-,31+,38-,43-,51-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-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]-N-[(1S)-1-[3-fluoro-4-(3-fluoro-4-pyridinyl)-2-hydroxyphenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-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]-N-[(1S)-1-[3-fluoro-4-(3-fluoro-4-pyridinyl)-2-hydroxyphenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1035.20 g/mol, XLogP of 6.12, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-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]-N-[(1S)-1-[3-fluoro-4-(3-fluoro-4-pyridinyl)-2-hydroxyphenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 178085986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).