(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[3-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C68H92N10O12S — CID 159825289

About (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[3-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[3-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 159825289) has the molecular formula C68H92N10O12S and a molecular weight of 1273.61 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[3-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[3-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 159825289
• Molecular Formula: C68H92N10O12S
• Molecular Weight: 1273.61 g/mol
• Exact Mass: 1272.66
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[3-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC1=CC(C)=C(CCC(=O)c2cc(-c3ccc(N4CCN(CCNC(=O)CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)nc3)cc3c2cnn3C(C)C)C(=O)C1
• InChI: InChI=1S/C68H92N10O12S/c1-45(2)78-57-38-52(37-55(56(57)42-73-78)59(80)15-14-54-47(4)35-46(3)36-60(54)81)51-13-16-61(70-41-51)76-23-21-75(22-24-76)20-19-69-62(82)17-25-86-27-29-88-31-33-90-34-32-89-30-28-87-26-18-63(83)74-65(68(6,7)8)67(85)77-43-53(79)39-58(77)66(84)71-40-49-9-11-50(12-10-49)64-48(5)72-44-91-64/h9-13,16,35,37-38,41-42,44-45,53,58,65,79H,14-15,17-34,36,39-40,43H2,1-8H3,(H,69,82)(H,71,84)(H,74,83)/t53-,58+,65-/m1/s1
• InChIKey: DNPRVKDEKJFWFS-SXBADFRXSA-N
• XLogP: 7.22
• TPSA: 258.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 34
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.61
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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)-2-[3-[2-[2-[2-[2-[3-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[3-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 159825289) is (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[3-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-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)-2-[3-[2-[2-[2-[2-[3-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[3-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC1=CC(C)=C(CCC(=O)c2cc(-c3ccc(N4CCN(CCNC(=O)CCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)nc3)cc3c2cnn3C(C)C)C(=O)C1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[3-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is DNPRVKDEKJFWFS-SXBADFRXSA-N. The full InChI is InChI=1S/C68H92N10O12S/c1-45(2)78-57-38-52(37-55(56(57)42-73-78)59(80)15-14-54-47(4)35-46(3)36-60(54)81)51-13-16-61(70-41-51)76-23-21-75(22-24-76)20-19-69-62(82)17-25-86-27-29-88-31-33-90-34-32-89-30-28-87-26-18-63(83)74-65(68(6,7)8)67(85)77-43-53(79)39-58(77)66(84)71-40-49-9-11-50(12-10-49)64-48(5)72-44-91-64/h9-13,16,35,37-38,41-42,44-45,53,58,65,79H,14-15,17-34,36,39-40,43H2,1-8H3,(H,69,82)(H,71,84)(H,74,83)/t53-,58+,65-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[3-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[3-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1273.61 g/mol, XLogP of 7.22, 34 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[2-[3-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159825289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).