N-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide

C66H76N6O6 — CID 58341119

About N-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide

N-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide (PubChem CID 58341119) has the molecular formula C66H76N6O6 and a molecular weight of 1049.37 g/mol. Its IUPAC name is N-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
• PubChem CID: 58341119
• Molecular Formula: C66H76N6O6
• Molecular Weight: 1049.37 g/mol
• Exact Mass: 1048.58
• IUPAC Name: N-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](CC(=O)[C@H](C)NC)c3ccccc3)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C66H76N6O6/c1-5-47(2)62(74)68-61(54-26-16-9-17-27-54)66(78)72-41-19-29-58(72)46-70(43-39-50-22-12-7-13-23-50)64(76)56-36-32-52(33-37-56)51-30-34-55(35-31-51)63(75)69(42-38-49-20-10-6-11-21-49)45-57-28-18-40-71(57)65(77)59(44-60(73)48(3)67-4)53-24-14-8-15-25-53/h6-17,20-27,30-37,47-48,57-59,61,67H,5,18-19,28-29,38-46H2,1-4H3,(H,68,74)/t47-,48+,57+,58+,59+,61+/m1/s1
• InChIKey: WQUTURPLKMXSEZ-RTAYGMCDSA-N
• XLogP: 9.96
• TPSA: 139.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.37
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide?

The IUPAC name of N-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide (CID 58341119) is N-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide.

What is the SMILES notation for N-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide?

The canonical SMILES for N-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](CC(=O)[C@H](C)NC)c3ccccc3)cc2)cc1)c1ccccc1.

What is the InChIKey of N-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide?

The InChIKey is WQUTURPLKMXSEZ-RTAYGMCDSA-N. The full InChI is InChI=1S/C66H76N6O6/c1-5-47(2)62(74)68-61(54-26-16-9-17-27-54)66(78)72-41-19-29-58(72)46-70(43-39-50-22-12-7-13-23-50)64(76)56-36-32-52(33-37-56)51-30-34-55(35-31-51)63(75)69(42-38-49-20-10-6-11-21-49)45-57-28-18-40-71(57)65(77)59(44-60(73)48(3)67-4)53-24-14-8-15-25-53/h6-17,20-27,30-37,47-48,57-59,61,67H,5,18-19,28-29,38-46H2,1-4H3,(H,68,74)/t47-,48+,57+,58+,59+,61+/m1/s1.

What are the key properties of N-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide?

N-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide has a molecular weight of 1049.37 g/mol, XLogP of 9.96, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 58341119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).