(2S,4R)-4-hydroxy-1-[2-[[4-[4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C54H70N12O8S2 — CID 155142735

About (2S,4R)-4-hydroxy-1-[2-[[4-[4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[2-[[4-[4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155142735) has the molecular formula C54H70N12O8S2 and a molecular weight of 1079.36 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-[[4-[4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[2-[[4-[4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 155142735
• Molecular Formula: C54H70N12O8S2
• Molecular Weight: 1079.36 g/mol
• Exact Mass: 1078.49
• IUPAC Name: (2S,4R)-4-hydroxy-1-[2-[[4-[4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(N2CCC(N3CCN(C(=O)CCC(=O)NC(C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C54H70N12O8S2/c1-34(2)76(72,73)45-11-9-8-10-42(45)60-53-57-32-56-52(62-53)59-41-17-16-39(28-44(41)74-7)63-22-20-38(21-23-63)64-24-26-65(27-25-64)47(69)19-18-46(68)61-49(54(4,5)6)51(71)66-31-40(67)29-43(66)50(70)55-30-36-12-14-37(15-13-36)48-35(3)58-33-75-48/h8-17,28,32-34,38,40,43,49,67H,18-27,29-31H2,1-7H3,(H,55,70)(H,61,68)(H2,56,57,59,60,62)/t40-,43+,49?/m1/s1
• InChIKey: FXJRGDJEJCIOEP-FUULHAAUSA-N
• XLogP: 5.68
• TPSA: 244.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.36
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[2-[[4-[4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[2-[[4-[4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155142735) is (2S,4R)-4-hydroxy-1-[2-[[4-[4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[2-[[4-[4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[2-[[4-[4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1cc(N2CCC(N3CCN(C(=O)CCC(=O)NC(C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[2-[[4-[4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is FXJRGDJEJCIOEP-FUULHAAUSA-N. The full InChI is InChI=1S/C54H70N12O8S2/c1-34(2)76(72,73)45-11-9-8-10-42(45)60-53-57-32-56-52(62-53)59-41-17-16-39(28-44(41)74-7)63-22-20-38(21-23-63)64-24-26-65(27-25-64)47(69)19-18-46(68)61-49(54(4,5)6)51(71)66-31-40(67)29-43(66)50(70)55-30-36-12-14-37(15-13-36)48-35(3)58-33-75-48/h8-17,28,32-34,38,40,43,49,67H,18-27,29-31H2,1-7H3,(H,55,70)(H,61,68)(H2,56,57,59,60,62)/t40-,43+,49?/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[2-[[4-[4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[2-[[4-[4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1079.36 g/mol, XLogP of 5.68, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[2-[[4-[4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155142735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).