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

C58H69N11O8S — CID 139474323

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

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 139474323) has the molecular formula C58H69N11O8S and a molecular weight of 1080.33 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 139474323
• Molecular Formula: C58H69N11O8S
• Molecular Weight: 1080.33 g/mol
• Exact Mass: 1079.51
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]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)CCOCCOCCC(=O)N[C@H](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/C58H69N11O8S/c1-38-8-17-45(31-48(38)65-57-60-22-18-47(64-57)44-7-6-21-59-34-44)63-54(73)43-15-11-41(12-16-43)35-67-23-25-68(26-24-67)51(72)20-28-77-30-29-76-27-19-50(71)66-53(58(3,4)5)56(75)69-36-46(70)32-49(69)55(74)61-33-40-9-13-42(14-10-40)52-39(2)62-37-78-52/h6-18,21-22,31,34,37,46,49,53,70H,19-20,23-30,32-33,35-36H2,1-5H3,(H,61,74)(H,63,73)(H,66,71)(H,60,64,65)/t46-,49+,53-/m1/s1
• InChIKey: JEBCPQHDIWHUKL-XYNMIOBWSA-N
• XLogP: 6.54
• TPSA: 233.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.33
LogP ≤ 5	6.54
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-[(2S)-3,3-dimethyl-2-[3-[2-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 139474323) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]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-[(2S)-3,3-dimethyl-2-[3-[2-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]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)CCOCCOCCC(=O)N[C@H](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-[(2S)-3,3-dimethyl-2-[3-[2-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is JEBCPQHDIWHUKL-XYNMIOBWSA-N. The full InChI is InChI=1S/C58H69N11O8S/c1-38-8-17-45(31-48(38)65-57-60-22-18-47(64-57)44-7-6-21-59-34-44)63-54(73)43-15-11-41(12-16-43)35-67-23-25-68(26-24-67)51(72)20-28-77-30-29-76-27-19-50(71)66-53(58(3,4)5)56(75)69-36-46(70)32-49(69)55(74)61-33-40-9-13-42(14-10-40)52-39(2)62-37-78-52/h6-18,21-22,31,34,37,46,49,53,70H,19-20,23-30,32-33,35-36H2,1-5H3,(H,61,74)(H,63,73)(H,66,71)(H,60,64,65)/t46-,49+,53-/m1/s1.

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

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1080.33 g/mol, XLogP of 6.54, 22 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[3-[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139474323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).