4-[4-[[(2S,4S)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide

C66H88N8O8 — CID 143916547

About 4-[4-[[(2S,4S)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide

4-[4-[[(2S,4S)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide (PubChem CID 143916547) has the molecular formula C66H88N8O8 and a molecular weight of 1121.48 g/mol. Its IUPAC name is 4-[4-[[(2S,4S)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[(2S,4S)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
• PubChem CID: 143916547
• Molecular Formula: C66H88N8O8
• Molecular Weight: 1121.48 g/mol
• Exact Mass: 1120.67
• IUPAC Name: 4-[4-[[(2S,4S)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
• SMILES: CN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](OC)C[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@@H]3C[C@H](OC)CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)=C1CCCCC1
• InChI: InChI=1S/C66H88N8O8/c1-45(67-3)61(75)69-59(51-23-15-9-16-24-51)65(79)73-43-57(81-5)39-55(73)41-71(37-35-47-19-11-7-12-20-47)63(77)53-31-27-49(28-32-53)50-29-33-54(34-30-50)64(78)72(38-36-48-21-13-8-14-22-48)42-56-40-58(82-6)44-74(56)66(80)60(52-25-17-10-18-26-52)70-62(76)46(2)68-4/h7-8,11-14,19-22,27-34,45-46,51,55-59,67-68H,9-10,15-18,23-26,35-44H2,1-6H3,(H,69,75)(H,70,76)/t45-,46-,55-,56-,57-,58-,59-/m0/s1
• InChIKey: VHDJILIDVPUQPY-WOELOOPYSA-N
• XLogP: 7.57
• TPSA: 181.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.48
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S,4S)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide?

The IUPAC name of 4-[4-[[(2S,4S)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide (CID 143916547) is 4-[4-[[(2S,4S)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide.

What is the SMILES notation for 4-[4-[[(2S,4S)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide?

The canonical SMILES for 4-[4-[[(2S,4S)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide is CN[C@@H](C)C(=O)NC(C(=O)N1C[C@@H](OC)C[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@@H]3C[C@H](OC)CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)=C1CCCCC1.

What is the InChIKey of 4-[4-[[(2S,4S)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide?

The InChIKey is VHDJILIDVPUQPY-WOELOOPYSA-N. The full InChI is InChI=1S/C66H88N8O8/c1-45(67-3)61(75)69-59(51-23-15-9-16-24-51)65(79)73-43-57(81-5)39-55(73)41-71(37-35-47-19-11-7-12-20-47)63(77)53-31-27-49(28-32-53)50-29-33-54(34-30-50)64(78)72(38-36-48-21-13-8-14-22-48)42-56-40-58(82-6)44-74(56)66(80)60(52-25-17-10-18-26-52)70-62(76)46(2)68-4/h7-8,11-14,19-22,27-34,45-46,51,55-59,67-68H,9-10,15-18,23-26,35-44H2,1-6H3,(H,69,75)(H,70,76)/t45-,46-,55-,56-,57-,58-,59-/m0/s1.

What are the key properties of 4-[4-[[(2S,4S)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide?

4-[4-[[(2S,4S)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide has a molecular weight of 1121.48 g/mol, XLogP of 7.57, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(2S,4S)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 143916547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).