(2S,3S)-N-[2-[4-[4-[[4-[3-[2-[3-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-5-methoxyphenoxy]ethoxy]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

C53H67ClN6O11 — CID 177358363

About (2S,3S)-N-[2-[4-[4-[[4-[3-[2-[3-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-5-methoxyphenoxy]ethoxy]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

(2S,3S)-N-[2-[4-[4-[[4-[3-[2-[3-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-5-methoxyphenoxy]ethoxy]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (PubChem CID 177358363) has the molecular formula C53H67ClN6O11 and a molecular weight of 999.60 g/mol. Its IUPAC name is (2S,3S)-N-[2-[4-[4-[[4-[3-[2-[3-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-5-methoxyphenoxy]ethoxy]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[2-[4-[4-[[4-[3-[2-[3-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-5-methoxyphenoxy]ethoxy]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
• PubChem CID: 177358363
• Molecular Formula: C53H67ClN6O11
• Molecular Weight: 999.60 g/mol
• Exact Mass: 998.46
• IUPAC Name: (2S,3S)-N-[2-[4-[4-[[4-[3-[2-[3-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-5-methoxyphenoxy]ethoxy]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
• SMILES: COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc(OCCOCCCNC(=O)C2CCC(NC(=O)CCCOC3CCC(OCCNC(=O)[C@H]4CC(=O)N(C)[C@@H]4c4cccnc4)CC3)CC2)c1
• InChI: InChI=1S/C53H67ClN6O11/c1-60-49(62)33-45(50(60)37-6-3-22-55-34-37)52(64)57-24-27-69-42-18-16-41(17-19-42)68-26-4-7-48(61)58-39-14-10-36(11-15-39)51(63)56-23-5-25-67-28-29-70-44-31-40(30-43(32-44)66-2)59-53(65)47-21-20-46(71-47)35-8-12-38(54)13-9-35/h3,6,8-9,12-13,20-22,30-32,34,36,39,41-42,45,50H,4-5,7,10-11,14-19,23-29,33H2,1-2H3,(H,56,63)(H,57,64)(H,58,61)(H,59,65)/t36?,39?,41?,42?,45-,50+/m0/s1
• InChIKey: ZEUCOARIHUQGBQ-IXBSYHIVSA-N
• XLogP: 7.29
• TPSA: 208.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.60
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[2-[4-[4-[[4-[3-[2-[3-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-5-methoxyphenoxy]ethoxy]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?

The IUPAC name of (2S,3S)-N-[2-[4-[4-[[4-[3-[2-[3-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-5-methoxyphenoxy]ethoxy]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (CID 177358363) is (2S,3S)-N-[2-[4-[4-[[4-[3-[2-[3-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-5-methoxyphenoxy]ethoxy]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.

What is the SMILES notation for (2S,3S)-N-[2-[4-[4-[[4-[3-[2-[3-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-5-methoxyphenoxy]ethoxy]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?

The canonical SMILES for (2S,3S)-N-[2-[4-[4-[[4-[3-[2-[3-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-5-methoxyphenoxy]ethoxy]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc(OCCOCCCNC(=O)C2CCC(NC(=O)CCCOC3CCC(OCCNC(=O)[C@H]4CC(=O)N(C)[C@@H]4c4cccnc4)CC3)CC2)c1.

What is the InChIKey of (2S,3S)-N-[2-[4-[4-[[4-[3-[2-[3-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-5-methoxyphenoxy]ethoxy]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?

The InChIKey is ZEUCOARIHUQGBQ-IXBSYHIVSA-N. The full InChI is InChI=1S/C53H67ClN6O11/c1-60-49(62)33-45(50(60)37-6-3-22-55-34-37)52(64)57-24-27-69-42-18-16-41(17-19-42)68-26-4-7-48(61)58-39-14-10-36(11-15-39)51(63)56-23-5-25-67-28-29-70-44-31-40(30-43(32-44)66-2)59-53(65)47-21-20-46(71-47)35-8-12-38(54)13-9-35/h3,6,8-9,12-13,20-22,30-32,34,36,39,41-42,45,50H,4-5,7,10-11,14-19,23-29,33H2,1-2H3,(H,56,63)(H,57,64)(H,58,61)(H,59,65)/t36?,39?,41?,42?,45-,50+/m0/s1.

What are the key properties of (2S,3S)-N-[2-[4-[4-[[4-[3-[2-[3-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-5-methoxyphenoxy]ethoxy]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?

(2S,3S)-N-[2-[4-[4-[[4-[3-[2-[3-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-5-methoxyphenoxy]ethoxy]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 999.60 g/mol, XLogP of 7.29, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[2-[4-[4-[[4-[3-[2-[3-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-5-methoxyphenoxy]ethoxy]propylcarbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 177358363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).