1-[(2S)-3,3-dimethyl-2-[[14-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C64H81N11O6S — CID 175470238

About 1-[(2S)-3,3-dimethyl-2-[[14-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[(2S)-3,3-dimethyl-2-[[14-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 175470238) has the molecular formula C64H81N11O6S and a molecular weight of 1132.49 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyl-2-[[14-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-3,3-dimethyl-2-[[14-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 175470238
• Molecular Formula: C64H81N11O6S
• Molecular Weight: 1132.49 g/mol
• Exact Mass: 1131.61
• IUPAC Name: 1-[(2S)-3,3-dimethyl-2-[[14-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-14-oxotetradecanoyl]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)CCCCCCCCCCCCC(=O)N[C@H](C(=O)N4CC(O)CC4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C64H81N11O6S/c1-44-20-29-51(37-54(44)71-63-66-32-30-53(70-63)50-17-16-31-65-40-50)69-60(79)49-27-23-47(24-28-49)41-73-33-35-74(36-34-73)57(78)19-15-13-11-9-7-6-8-10-12-14-18-56(77)72-59(64(3,4)5)62(81)75-42-52(76)38-55(75)61(80)67-39-46-21-25-48(26-22-46)58-45(2)68-43-82-58/h16-17,20-32,37,40,43,52,55,59,76H,6-15,18-19,33-36,38-39,41-42H2,1-5H3,(H,67,80)(H,69,79)(H,72,77)(H,66,70,71)/t52?,55?,59-/m1/s1
• InChIKey: VJTCOHZYVZMVDY-WBFLOZCKSA-N
• XLogP: 10.41
• TPSA: 214.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.49
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethyl-2-[[14-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-3,3-dimethyl-2-[[14-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 175470238) is 1-[(2S)-3,3-dimethyl-2-[[14-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-3,3-dimethyl-2-[[14-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-3,3-dimethyl-2-[[14-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-14-oxotetradecanoyl]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)CCCCCCCCCCCCC(=O)N[C@H](C(=O)N4CC(O)CC4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of 1-[(2S)-3,3-dimethyl-2-[[14-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is VJTCOHZYVZMVDY-WBFLOZCKSA-N. The full InChI is InChI=1S/C64H81N11O6S/c1-44-20-29-51(37-54(44)71-63-66-32-30-53(70-63)50-17-16-31-65-40-50)69-60(79)49-27-23-47(24-28-49)41-73-33-35-74(36-34-73)57(78)19-15-13-11-9-7-6-8-10-12-14-18-56(77)72-59(64(3,4)5)62(81)75-42-52(76)38-55(75)61(80)67-39-46-21-25-48(26-22-46)58-45(2)68-43-82-58/h16-17,20-32,37,40,43,52,55,59,76H,6-15,18-19,33-36,38-39,41-42H2,1-5H3,(H,67,80)(H,69,79)(H,72,77)(H,66,70,71)/t52?,55?,59-/m1/s1.

What are the key properties of 1-[(2S)-3,3-dimethyl-2-[[14-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[(2S)-3,3-dimethyl-2-[[14-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1132.49 g/mol, XLogP of 10.41, 26 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3,3-dimethyl-2-[[14-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-14-oxotetradecanoyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175470238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).