4-[4-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-3-methyl-1-[(2S)-5-methyl-2-(oxan-4-yl)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide

C66H87N5O8 — CID 58341159

About 4-[4-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-3-methyl-1-[(2S)-5-methyl-2-(oxan-4-yl)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide

4-[4-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-3-methyl-1-[(2S)-5-methyl-2-(oxan-4-yl)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide (PubChem CID 58341159) has the molecular formula C66H87N5O8 and a molecular weight of 1078.45 g/mol. Its IUPAC name is 4-[4-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-3-methyl-1-[(2S)-5-methyl-2-(oxan-4-yl)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-3-methyl-1-[(2S)-5-methyl-2-(oxan-4-yl)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
• PubChem CID: 58341159
• Molecular Formula: C66H87N5O8
• Molecular Weight: 1078.45 g/mol
• Exact Mass: 1077.66
• IUPAC Name: 4-[4-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-3-methyl-1-[(2S)-5-methyl-2-(oxan-4-yl)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@@H]3[C@@H](C)CCN3C(=O)[C@@H](CC(=O)C(C)C)C3CCOCC3)cc2)cc1)C1CCOCC1
• InChI: InChI=1S/C66H87N5O8/c1-7-46(4)62(73)67-61(54-32-40-79-41-33-54)66(77)71-37-27-48(6)59(71)44-69(35-29-50-16-12-9-13-17-50)64(75)56-24-20-52(21-25-56)51-18-22-55(23-19-51)63(74)68(34-28-49-14-10-8-11-15-49)43-58-47(5)26-36-70(58)65(76)57(42-60(72)45(2)3)53-30-38-78-39-31-53/h8-25,45-48,53-54,57-59,61H,7,26-44H2,1-6H3,(H,67,73)/t46-,47+,48+,57+,58-,59-,61+/m1/s1
• InChIKey: QTAQDDFDPJVYDO-OPFWYYJFSA-N
• XLogP: 9.81
• TPSA: 145.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.45
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-3-methyl-1-[(2S)-5-methyl-2-(oxan-4-yl)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide?

The IUPAC name of 4-[4-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-3-methyl-1-[(2S)-5-methyl-2-(oxan-4-yl)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide (CID 58341159) is 4-[4-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-3-methyl-1-[(2S)-5-methyl-2-(oxan-4-yl)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide.

What is the SMILES notation for 4-[4-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-3-methyl-1-[(2S)-5-methyl-2-(oxan-4-yl)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide?

The canonical SMILES for 4-[4-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-3-methyl-1-[(2S)-5-methyl-2-(oxan-4-yl)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@@H]3[C@@H](C)CCN3C(=O)[C@@H](CC(=O)C(C)C)C3CCOCC3)cc2)cc1)C1CCOCC1.

What is the InChIKey of 4-[4-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-3-methyl-1-[(2S)-5-methyl-2-(oxan-4-yl)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide?

The InChIKey is QTAQDDFDPJVYDO-OPFWYYJFSA-N. The full InChI is InChI=1S/C66H87N5O8/c1-7-46(4)62(73)67-61(54-32-40-79-41-33-54)66(77)71-37-27-48(6)59(71)44-69(35-29-50-16-12-9-13-17-50)64(75)56-24-20-52(21-25-56)51-18-22-55(23-19-51)63(74)68(34-28-49-14-10-8-11-15-49)43-58-47(5)26-36-70(58)65(76)57(42-60(72)45(2)3)53-30-38-78-39-31-53/h8-25,45-48,53-54,57-59,61H,7,26-44H2,1-6H3,(H,67,73)/t46-,47+,48+,57+,58-,59-,61+/m1/s1.

What are the key properties of 4-[4-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-3-methyl-1-[(2S)-5-methyl-2-(oxan-4-yl)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide?

4-[4-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-3-methyl-1-[(2S)-5-methyl-2-(oxan-4-yl)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide has a molecular weight of 1078.45 g/mol, XLogP of 9.81, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(2S,3S)-3-methyl-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-[[(2S,3S)-3-methyl-1-[(2S)-5-methyl-2-(oxan-4-yl)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 58341159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).