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

C63H82IN7O8 — CID 163986931

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

4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide (PubChem CID 163986931) has the molecular formula C63H82IN7O8 and a molecular weight of 1192.29 g/mol. Its IUPAC name is 4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
• PubChem CID: 163986931
• Molecular Formula: C63H82IN7O8
• Molecular Weight: 1192.29 g/mol
• Exact Mass: 1191.53
• IUPAC Name: 4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@@H]3C[C@H](O)CN3C(=O)[C@@H](NC(=O)[C@H](C)I)C3CCCCC3)cc2)cc1)C1CCCCC1
• InChI: InChI=1S/C63H82IN7O8/c1-42(64)58(74)66-56(48-20-12-6-13-21-48)62(78)70-40-54(72)36-52(70)38-68(34-32-44-16-8-4-9-17-44)60(76)50-28-24-46(25-29-50)47-26-30-51(31-27-47)61(77)69(35-33-45-18-10-5-11-19-45)39-53-37-55(73)41-71(53)63(79)57(49-22-14-7-15-23-49)67-59(75)43(2)65-3/h4-5,8-11,16-19,24-31,42-43,48-49,52-57,65,72-73H,6-7,12-15,20-23,32-41H2,1-3H3,(H,66,74)(H,67,75)/t42-,43-,52-,53-,54-,55-,56-,57-/m0/s1
• InChIKey: TXDNZDYLUOECBJ-ZFXVVLCMSA-N
• XLogP: 7.21
• TPSA: 191.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1192.29
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide (CID 163986931) is 4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide.

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

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

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

The InChIKey is TXDNZDYLUOECBJ-ZFXVVLCMSA-N. The full InChI is InChI=1S/C63H82IN7O8/c1-42(64)58(74)66-56(48-20-12-6-13-21-48)62(78)70-40-54(72)36-52(70)38-68(34-32-44-16-8-4-9-17-44)60(76)50-28-24-46(25-29-50)47-26-30-51(31-27-47)61(77)69(35-33-45-18-10-5-11-19-45)39-53-37-55(73)41-71(53)63(79)57(49-22-14-7-15-23-49)67-59(75)43(2)65-3/h4-5,8-11,16-19,24-31,42-43,48-49,52-57,65,72-73H,6-7,12-15,20-23,32-41H2,1-3H3,(H,66,74)(H,67,75)/t42-,43-,52-,53-,54-,55-,56-,57-/m0/s1.

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

4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide has a molecular weight of 1192.29 g/mol, XLogP of 7.21, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 163986931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).