(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]-4-hydroxy-N-[(1S)-1-[2-hydroxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C49H62N16O6S — CID 178085982

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]-4-hydroxy-N-[(1S)-1-[2-hydroxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-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]-4-hydroxy-N-[(1S)-1-[2-hydroxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 178085982) has the molecular formula C49H62N16O6S and a molecular weight of 1003.21 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]-4-hydroxy-N-[(1S)-1-[2-hydroxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-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]-4-hydroxy-N-[(1S)-1-[2-hydroxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 178085982
• Molecular Formula: C49H62N16O6S
• Molecular Weight: 1003.21 g/mol
• Exact Mass: 1002.48
• 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]-4-hydroxy-N-[(1S)-1-[2-hydroxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncn(-c2ccc([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)n3cc(OCCCCN4CCCN(c5nccc(-c6noc([C@@]7(C)CCCc8sc(N)c(C#N)c87)n6)n5)[C@@H](C)C4)nn3)c(O)c2)n1
• InChI: InChI=1S/C49H62N16O6S/c1-28(2)42(46(69)63-25-33(66)22-37(63)45(68)54-30(4)34-13-12-32(21-38(34)67)65-27-53-31(5)58-65)64-26-40(57-60-64)70-20-8-7-17-61-18-10-19-62(29(3)24-61)48-52-16-14-36(55-48)44-56-47(71-59-44)49(6)15-9-11-39-41(49)35(23-50)43(51)72-39/h12-14,16,21,26-30,33,37,42,66-67H,7-11,15,17-20,22,24-25,51H2,1-6H3,(H,54,68)/t29-,30-,33+,37-,42-,49-/m0/s1
• InChIKey: KNZIEWHGZYHFCV-ZQCIFWQVSA-N
• XLogP: 4.67
• TPSA: 281.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.21
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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]-4-hydroxy-N-[(1S)-1-[2-hydroxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-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]-4-hydroxy-N-[(1S)-1-[2-hydroxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 178085982) 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]-4-hydroxy-N-[(1S)-1-[2-hydroxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-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]-4-hydroxy-N-[(1S)-1-[2-hydroxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-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]-4-hydroxy-N-[(1S)-1-[2-hydroxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncn(-c2ccc([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)n3cc(OCCCCN4CCCN(c5nccc(-c6noc([C@@]7(C)CCCc8sc(N)c(C#N)c87)n6)n5)[C@@H](C)C4)nn3)c(O)c2)n1.

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]-4-hydroxy-N-[(1S)-1-[2-hydroxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is KNZIEWHGZYHFCV-ZQCIFWQVSA-N. The full InChI is InChI=1S/C49H62N16O6S/c1-28(2)42(46(69)63-25-33(66)22-37(63)45(68)54-30(4)34-13-12-32(21-38(34)67)65-27-53-31(5)58-65)64-26-40(57-60-64)70-20-8-7-17-61-18-10-19-62(29(3)24-61)48-52-16-14-36(55-48)44-56-47(71-59-44)49(6)15-9-11-39-41(49)35(23-50)43(51)72-39/h12-14,16,21,26-30,33,37,42,66-67H,7-11,15,17-20,22,24-25,51H2,1-6H3,(H,54,68)/t29-,30-,33+,37-,42-,49-/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]-4-hydroxy-N-[(1S)-1-[2-hydroxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-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]-4-hydroxy-N-[(1S)-1-[2-hydroxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1003.21 g/mol, XLogP of 4.67, 16 rotatable bonds, 4 hydrogen bond donors, and 21 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]-4-hydroxy-N-[(1S)-1-[2-hydroxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 178085982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).