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

C65H93N7O8 — CID 143916500

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

4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;molecular hydrogen (PubChem CID 143916500) has the molecular formula C65H93N7O8 and a molecular weight of 1100.50 g/mol. Its IUPAC name is 4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;molecular hydrogen
• PubChem CID: 143916500
• Molecular Formula: C65H93N7O8
• Molecular Weight: 1100.50 g/mol
• Exact Mass: 1099.71
• IUPAC Name: 4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;molecular hydrogen
• SMILES: CCC(=O)N[C@H](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.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C65H87N7O8.3H2/c1-6-58(73)67-59(50-23-15-9-16-24-50)64(77)71-43-56(79-4)39-54(71)41-69(37-35-46-19-11-7-12-20-46)62(75)52-31-27-48(28-32-52)49-29-33-53(34-30-49)63(76)70(38-36-47-21-13-8-14-22-47)42-55-40-57(80-5)44-72(55)65(78)60(51-25-17-10-18-26-51)68-61(74)45(2)66-3;;;/h7-8,11-14,19-22,27-34,45,50-51,54-57,59-60,66H,6,9-10,15-18,23-26,35-44H2,1-5H3,(H,67,73)(H,68,74);3*1H/t45-,54-,55-,56-,57-,59-,60-;;;/m0.../s1
• InChIKey: GWAJCEVUPWUAFP-JGAXERNHSA-N
• XLogP: 8.84
• TPSA: 169.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1100.50
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;molecular hydrogen (CID 143916500) is 4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;molecular hydrogen.

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

The canonical SMILES for 4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;molecular hydrogen is CCC(=O)N[C@H](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.[H][H].[H][H].[H][H].

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

The InChIKey is GWAJCEVUPWUAFP-JGAXERNHSA-N. The full InChI is InChI=1S/C65H87N7O8.3H2/c1-6-58(73)67-59(50-23-15-9-16-24-50)64(77)71-43-56(79-4)39-54(71)41-69(37-35-46-19-11-7-12-20-46)62(75)52-31-27-48(28-32-52)49-29-33-53(34-30-49)63(76)70(38-36-47-21-13-8-14-22-47)42-55-40-57(80-5)44-72(55)65(78)60(51-25-17-10-18-26-51)68-61(74)45(2)66-3;;;/h7-8,11-14,19-22,27-34,45,50-51,54-57,59-60,66H,6,9-10,15-18,23-26,35-44H2,1-5H3,(H,67,73)(H,68,74);3*1H/t45-,54-,55-,56-,57-,59-,60-;;;/m0.../s1.

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

4-[4-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;molecular hydrogen has a molecular weight of 1100.50 g/mol, XLogP of 8.84, 24 rotatable bonds, 3 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-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(propanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide;molecular hydrogen is sourced from PubChem (CID 143916500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).