4-[4-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide

C65H86IN7O8 — CID 163863808

About 4-[4-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide

4-[4-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide (PubChem CID 163863808) has the molecular formula C65H86IN7O8 and a molecular weight of 1220.35 g/mol. Its IUPAC name is 4-[4-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
• PubChem CID: 163863808
• Molecular Formula: C65H86IN7O8
• Molecular Weight: 1220.35 g/mol
• Exact Mass: 1219.56
• IUPAC Name: 4-[4-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](OC)[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@@H]3[C@@H](OC)CCN3C(=O)[C@@H](NC(=O)[C@H](C)I)C3CCCCC3)cc2)cc1)C1CCCCC1
• InChI: InChI=1S/C65H86IN7O8/c1-44(66)60(74)68-58(50-22-14-8-15-23-50)64(78)72-40-36-56(80-4)54(72)42-70(38-34-46-18-10-6-11-19-46)62(76)52-30-26-48(27-31-52)49-28-32-53(33-29-49)63(77)71(39-35-47-20-12-7-13-21-47)43-55-57(81-5)37-41-73(55)65(79)59(51-24-16-9-17-25-51)69-61(75)45(2)67-3/h6-7,10-13,18-21,26-33,44-45,50-51,54-59,67H,8-9,14-17,22-25,34-43H2,1-5H3,(H,68,74)(H,69,75)/t44-,45-,54+,55+,56-,57-,58-,59-/m0/s1
• InChIKey: PEWAIBHCBWBNPU-FIMSWPKWSA-N
• XLogP: 8.52
• TPSA: 169.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1220.35
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
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-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide?

The IUPAC name of 4-[4-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide (CID 163863808) is 4-[4-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide.

What is the SMILES notation for 4-[4-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide?

The canonical SMILES for 4-[4-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](OC)[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@@H]3[C@@H](OC)CCN3C(=O)[C@@H](NC(=O)[C@H](C)I)C3CCCCC3)cc2)cc1)C1CCCCC1.

What is the InChIKey of 4-[4-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide?

The InChIKey is PEWAIBHCBWBNPU-FIMSWPKWSA-N. The full InChI is InChI=1S/C65H86IN7O8/c1-44(66)60(74)68-58(50-22-14-8-15-23-50)64(78)72-40-36-56(80-4)54(72)42-70(38-34-46-18-10-6-11-19-46)62(76)52-30-26-48(27-31-52)49-28-32-53(33-29-49)63(77)71(39-35-47-20-12-7-13-21-47)43-55-57(81-5)37-41-73(55)65(79)59(51-24-16-9-17-25-51)69-61(75)45(2)67-3/h6-7,10-13,18-21,26-33,44-45,50-51,54-59,67H,8-9,14-17,22-25,34-43H2,1-5H3,(H,68,74)(H,69,75)/t44-,45-,54+,55+,56-,57-,58-,59-/m0/s1.

What are the key properties of 4-[4-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide?

4-[4-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide has a molecular weight of 1220.35 g/mol, XLogP of 8.52, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-iodopropanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 163863808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).