(2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]hexoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C60H75N11O7S — CID 129072779

About (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]hexoxy]ethoxy]acetyl]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-[[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]hexoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 129072779) has the molecular formula C60H75N11O7S and a molecular weight of 1094.40 g/mol. Its IUPAC name is (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]hexoxy]ethoxy]acetyl]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-[[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]hexoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 129072779
• Molecular Formula: C60H75N11O7S
• Molecular Weight: 1094.40 g/mol
• Exact Mass: 1093.56
• IUPAC Name: (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]hexoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(CCCCCCOCCOCC(=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/C60H75N11O7S/c1-41-12-21-48(33-51(41)67-59-62-24-22-50(66-59)47-11-10-23-61-36-47)65-56(74)46-19-15-44(16-20-46)37-70-28-26-69(27-29-70)25-8-6-7-9-30-77-31-32-78-39-53(73)68-55(60(3,4)5)58(76)71-38-49(72)34-52(71)57(75)63-35-43-13-17-45(18-14-43)54-42(2)64-40-79-54/h10-24,33,36,40,49,52,55,72H,6-9,25-32,34-35,37-39H2,1-5H3,(H,63,75)(H,65,74)(H,68,73)(H,62,66,67)/t49-,52+,55?/m1/s1
• InChIKey: ZOSUATBVNZFITI-LNGINZHMSA-N
• XLogP: 7.80
• TPSA: 216.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.40
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]hexoxy]ethoxy]acetyl]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-[[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]hexoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 129072779) is (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]hexoxy]ethoxy]acetyl]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-[[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]hexoxy]ethoxy]acetyl]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-[[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]hexoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(CCCCCCOCCOCC(=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-[[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]hexoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is ZOSUATBVNZFITI-LNGINZHMSA-N. The full InChI is InChI=1S/C60H75N11O7S/c1-41-12-21-48(33-51(41)67-59-62-24-22-50(66-59)47-11-10-23-61-36-47)65-56(74)46-19-15-44(16-20-46)37-70-28-26-69(27-29-70)25-8-6-7-9-30-77-31-32-78-39-53(73)68-55(60(3,4)5)58(76)71-38-49(72)34-52(71)57(75)63-35-43-13-17-45(18-14-43)54-42(2)64-40-79-54/h10-24,33,36,40,49,52,55,72H,6-9,25-32,34-35,37-39H2,1-5H3,(H,63,75)(H,65,74)(H,68,73)(H,62,66,67)/t49-,52+,55?/m1/s1.

What are the key properties of (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]hexoxy]ethoxy]acetyl]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-[[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]hexoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1094.40 g/mol, XLogP of 7.80, 25 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[3,3-dimethyl-2-[[2-[2-[6-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]hexoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 129072779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).