(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C54H72N10O10S — CID 146552621

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 146552621) has the molecular formula C54H72N10O10S and a molecular weight of 1053.30 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 146552621
• Molecular Formula: C54H72N10O10S
• Molecular Weight: 1053.30 g/mol
• Exact Mass: 1052.52
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCC(=O)N2CCN(c3cc(-c4n[nH]c5ccc(OC6(C)CC6)cc45)ncn3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C54H72N10O10S/c1-35(37-7-9-38(10-8-37)49-36(2)57-34-75-49)58-51(68)44-29-39(65)32-64(44)52(69)50(53(3,4)5)59-46(66)13-21-70-23-25-72-27-28-73-26-24-71-22-14-47(67)63-19-17-62(18-20-63)45-31-43(55-33-56-45)48-41-30-40(74-54(6)15-16-54)11-12-42(41)60-61-48/h7-12,30-31,33-35,39,44,50,65H,13-29,32H2,1-6H3,(H,58,68)(H,59,66)(H,60,61)/t35-,39+,44-,50+/m0/s1
• InChIKey: ALDLVHMDSBEBKM-LTFGGENQSA-N
• XLogP: 5.25
• TPSA: 235.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.30
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 146552621) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCC(=O)N2CCN(c3cc(-c4n[nH]c5ccc(OC6(C)CC6)cc45)ncn3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is ALDLVHMDSBEBKM-LTFGGENQSA-N. The full InChI is InChI=1S/C54H72N10O10S/c1-35(37-7-9-38(10-8-37)49-36(2)57-34-75-49)58-51(68)44-29-39(65)32-64(44)52(69)50(53(3,4)5)59-46(66)13-21-70-23-25-72-27-28-73-26-24-71-22-14-47(67)63-19-17-62(18-20-63)45-31-43(55-33-56-45)48-41-30-40(74-54(6)15-16-54)11-12-42(41)60-61-48/h7-12,30-31,33-35,39,44,50,65H,13-29,32H2,1-6H3,(H,58,68)(H,59,66)(H,60,61)/t35-,39+,44-,50+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1053.30 g/mol, XLogP of 5.25, 25 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[3-[4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146552621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).