[(3R,5S)-1-[(2S)-2-[[2-[5-[4-(2,4-dimethylimidazol-1-yl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate

C55H68N8O7S — CID 164846413

About [(3R,5S)-1-[(2S)-2-[[2-[5-[4-(2,4-dimethylimidazol-1-yl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate

[(3R,5S)-1-[(2S)-2-[[2-[5-[4-(2,4-dimethylimidazol-1-yl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate (PubChem CID 164846413) has the molecular formula C55H68N8O7S and a molecular weight of 985.26 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-[[2-[5-[4-(2,4-dimethylimidazol-1-yl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-2-[[2-[5-[4-(2,4-dimethylimidazol-1-yl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
• PubChem CID: 164846413
• Molecular Formula: C55H68N8O7S
• Molecular Weight: 985.26 g/mol
• Exact Mass: 984.49
• IUPAC Name: [(3R,5S)-1-[(2S)-2-[[2-[5-[4-(2,4-dimethylimidazol-1-yl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)COCCCCCN(c2ccc(-n3cc(C)nc3C)cc2)c2cc(-c3c(C)noc3C)ccc2C)C(C)(C)C)C1
• InChI: InChI=1S/C55H68N8O7S/c1-33-15-16-43(50-36(4)60-70-38(50)6)27-47(33)61(44-21-23-45(24-22-44)62-29-34(2)57-39(62)7)25-13-12-14-26-68-31-49(65)59-52(55(9,10)11)54(67)63-30-46(69-40(8)64)28-48(63)53(66)58-35(3)41-17-19-42(20-18-41)51-37(5)56-32-71-51/h15-24,27,29,32,35,46,48,52H,12-14,25-26,28,30-31H2,1-11H3,(H,58,66)(H,59,65)/t35-,46+,48-,52+/m0/s1
• InChIKey: DRJLHTLVZRXNPU-WRJCJMLNSA-N
• XLogP: 9.77
• TPSA: 174.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.26
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-[[2-[5-[4-(2,4-dimethylimidazol-1-yl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

The IUPAC name of [(3R,5S)-1-[(2S)-2-[[2-[5-[4-(2,4-dimethylimidazol-1-yl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate (CID 164846413) is [(3R,5S)-1-[(2S)-2-[[2-[5-[4-(2,4-dimethylimidazol-1-yl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate.

What is the SMILES notation for [(3R,5S)-1-[(2S)-2-[[2-[5-[4-(2,4-dimethylimidazol-1-yl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

The canonical SMILES for [(3R,5S)-1-[(2S)-2-[[2-[5-[4-(2,4-dimethylimidazol-1-yl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)COCCCCCN(c2ccc(-n3cc(C)nc3C)cc2)c2cc(-c3c(C)noc3C)ccc2C)C(C)(C)C)C1.

What is the InChIKey of [(3R,5S)-1-[(2S)-2-[[2-[5-[4-(2,4-dimethylimidazol-1-yl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

The InChIKey is DRJLHTLVZRXNPU-WRJCJMLNSA-N. The full InChI is InChI=1S/C55H68N8O7S/c1-33-15-16-43(50-36(4)60-70-38(50)6)27-47(33)61(44-21-23-45(24-22-44)62-29-34(2)57-39(62)7)25-13-12-14-26-68-31-49(65)59-52(55(9,10)11)54(67)63-30-46(69-40(8)64)28-48(63)53(66)58-35(3)41-17-19-42(20-18-41)51-37(5)56-32-71-51/h15-24,27,29,32,35,46,48,52H,12-14,25-26,28,30-31H2,1-11H3,(H,58,66)(H,59,65)/t35-,46+,48-,52+/m0/s1.

What are the key properties of [(3R,5S)-1-[(2S)-2-[[2-[5-[4-(2,4-dimethylimidazol-1-yl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

[(3R,5S)-1-[(2S)-2-[[2-[5-[4-(2,4-dimethylimidazol-1-yl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate has a molecular weight of 985.26 g/mol, XLogP of 9.77, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-2-[[2-[5-[4-(2,4-dimethylimidazol-1-yl)-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 164846413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).