(2S,4R)-1-[3,3-dimethyl-2-[[4-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C54H61N11O6S — CID 155433912

About (2S,4R)-1-[3,3-dimethyl-2-[[4-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[3,3-dimethyl-2-[[4-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155433912) has the molecular formula C54H61N11O6S and a molecular weight of 992.22 g/mol. Its IUPAC name is (2S,4R)-1-[3,3-dimethyl-2-[[4-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[3,3-dimethyl-2-[[4-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 155433912
• Molecular Formula: C54H61N11O6S
• Molecular Weight: 992.22 g/mol
• Exact Mass: 991.45
• IUPAC Name: (2S,4R)-1-[3,3-dimethyl-2-[[4-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(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)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C54H61N11O6S/c1-34-8-17-41(27-44(34)61-53-56-22-20-43(60-53)40-7-6-21-55-30-40)59-50(69)39-15-11-37(12-16-39)31-63-23-25-64(26-24-63)47(68)19-18-46(67)62-49(54(3,4)5)52(71)65-32-42(66)28-45(65)51(70)57-29-36-9-13-38(14-10-36)48-35(2)58-33-72-48/h6-17,20-22,27,30,33,42,45,49,66H,18-19,23-26,28-29,31-32H2,1-5H3,(H,57,70)(H,59,69)(H,62,67)(H,56,60,61)/t42-,45+,49?/m1/s1
• InChIKey: SKGZUICFBUAYAR-VNWMCSRBSA-N
• XLogP: 6.51
• TPSA: 214.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.22
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[3,3-dimethyl-2-[[4-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[3,3-dimethyl-2-[[4-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155433912) is (2S,4R)-1-[3,3-dimethyl-2-[[4-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]butanoyl]-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-[3,3-dimethyl-2-[[4-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[3,3-dimethyl-2-[[4-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(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)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of (2S,4R)-1-[3,3-dimethyl-2-[[4-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is SKGZUICFBUAYAR-VNWMCSRBSA-N. The full InChI is InChI=1S/C54H61N11O6S/c1-34-8-17-41(27-44(34)61-53-56-22-20-43(60-53)40-7-6-21-55-30-40)59-50(69)39-15-11-37(12-16-39)31-63-23-25-64(26-24-63)47(68)19-18-46(67)62-49(54(3,4)5)52(71)65-32-42(66)28-45(65)51(70)57-29-36-9-13-38(14-10-36)48-35(2)58-33-72-48/h6-17,20-22,27,30,33,42,45,49,66H,18-19,23-26,28-29,31-32H2,1-5H3,(H,57,70)(H,59,69)(H,62,67)(H,56,60,61)/t42-,45+,49?/m1/s1.

What are the key properties of (2S,4R)-1-[3,3-dimethyl-2-[[4-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[3,3-dimethyl-2-[[4-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 992.22 g/mol, XLogP of 6.51, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[3,3-dimethyl-2-[[4-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155433912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).