(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide;(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide

C89H126F3N7O11 — CID 159144973

About (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide;(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide

(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide;(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide (PubChem CID 159144973) has the molecular formula C89H126F3N7O11 and a molecular weight of 1527.02 g/mol. Its IUPAC name is (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide;(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide.

Molecular Properties

• Compound Name: (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide;(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide
• PubChem CID: 159144973
• Molecular Formula: C89H126F3N7O11
• Molecular Weight: 1527.02 g/mol
• Exact Mass: 1525.95
• IUPAC Name: (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide;(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CCN1CCN(C)CC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C1(C)CC1.CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CC(C)C)C(=O)C1(C)CC1
• InChI: InChI=1S/C45H66N4O5.C44H60F3N3O6/c1-32(2)27-39(46-43(53)36(18-17-34-13-9-7-10-14-34)30-38(50)19-22-49-25-23-48(6)24-26-49)41(51)31-37(29-35-15-11-8-12-16-35)44(54)47-40(28-33(3)4)42(52)45(5)20-21-45;1-29(2)23-37(48-41(54)33(14-11-31-9-7-6-8-10-31)26-36(51)28-50-19-21-56-22-20-50)39(52)27-34(25-32-12-15-35(16-13-32)44(45,46)47)42(55)49-38(24-30(3)4)40(53)43(5)17-18-43/h7-16,32-33,36-37,39-40H,17-31H2,1-6H3,(H,46,53)(H,47,54);6-10,12-13,15-16,29-30,33-34,37-38H,11,14,17-28H2,1-5H3,(H,48,54)(H,49,55)/t36-,37-,39+,40+;33-,34-,37+,38+/m11/s1
• InChIKey: KIOIJONQJWJSPZ-KWSGQWALSA-N
• XLogP: 12.88
• TPSA: 237.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 45
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1527.02
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide;(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide?

The IUPAC name of (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide;(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide (CID 159144973) is (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide;(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide.

What is the SMILES notation for (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide;(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide?

The canonical SMILES for (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide;(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CCN1CCN(C)CC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C1(C)CC1.CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CC(C)C)C(=O)C1(C)CC1.

What is the InChIKey of (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide;(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide?

The InChIKey is KIOIJONQJWJSPZ-KWSGQWALSA-N. The full InChI is InChI=1S/C45H66N4O5.C44H60F3N3O6/c1-32(2)27-39(46-43(53)36(18-17-34-13-9-7-10-14-34)30-38(50)19-22-49-25-23-48(6)24-26-49)41(51)31-37(29-35-15-11-8-12-16-35)44(54)47-40(28-33(3)4)42(52)45(5)20-21-45;1-29(2)23-37(48-41(54)33(14-11-31-9-7-6-8-10-31)26-36(51)28-50-19-21-56-22-20-50)39(52)27-34(25-32-12-15-35(16-13-32)44(45,46)47)42(55)49-38(24-30(3)4)40(53)43(5)17-18-43/h7-16,32-33,36-37,39-40H,17-31H2,1-6H3,(H,46,53)(H,47,54);6-10,12-13,15-16,29-30,33-34,37-38H,11,14,17-28H2,1-5H3,(H,48,54)(H,49,55)/t36-,37-,39+,40+;33-,34-,37+,38+/m11/s1.

What are the key properties of (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide;(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide?

(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide;(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide has a molecular weight of 1527.02 g/mol, XLogP of 12.88, 45 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide;(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide is sourced from PubChem (CID 159144973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).