(2R)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-7-morpholin-4-yl-4-oxo-2-(2-phenylethyl)heptanoyl]amino]-4-oxooctanamide

C45H65N3O6 — CID 158533901

About (2R)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-7-morpholin-4-yl-4-oxo-2-(2-phenylethyl)heptanoyl]amino]-4-oxooctanamide

(2R)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-7-morpholin-4-yl-4-oxo-2-(2-phenylethyl)heptanoyl]amino]-4-oxooctanamide (PubChem CID 158533901) has the molecular formula C45H65N3O6 and a molecular weight of 744.03 g/mol. Its IUPAC name is (2R)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-7-morpholin-4-yl-4-oxo-2-(2-phenylethyl)heptanoyl]amino]-4-oxooctanamide.

Molecular Properties

• Compound Name: (2R)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-7-morpholin-4-yl-4-oxo-2-(2-phenylethyl)heptanoyl]amino]-4-oxooctanamide
• PubChem CID: 158533901
• Molecular Formula: C45H65N3O6
• Molecular Weight: 744.03 g/mol
• Exact Mass: 743.49
• IUPAC Name: (2R)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-7-morpholin-4-yl-4-oxo-2-(2-phenylethyl)heptanoyl]amino]-4-oxooctanamide
• SMILES: CC(C)CC(NC(=O)[C@H](CCc1ccccc1)CC(=O)CCCN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CC1
• InChI: InChI=1S/C45H65N3O6/c1-32(2)27-39(46-43(52)36(19-18-34-13-8-6-9-14-34)30-38(49)17-12-22-48-23-25-54-26-24-48)41(50)31-37(29-35-15-10-7-11-16-35)44(53)47-40(28-33(3)4)42(51)45(5)20-21-45/h6-11,13-16,32-33,36-37,39-40H,12,17-31H2,1-5H3,(H,46,52)(H,47,53)/t36-,37-,39?,40?/m1/s1
• InChIKey: IMMPSCZTEIDOLI-FUKRGPMLSA-N
• XLogP: 6.56
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.03
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-7-morpholin-4-yl-4-oxo-2-(2-phenylethyl)heptanoyl]amino]-4-oxooctanamide?

The IUPAC name of (2R)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-7-morpholin-4-yl-4-oxo-2-(2-phenylethyl)heptanoyl]amino]-4-oxooctanamide (CID 158533901) is (2R)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-7-morpholin-4-yl-4-oxo-2-(2-phenylethyl)heptanoyl]amino]-4-oxooctanamide.

What is the SMILES notation for (2R)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-7-morpholin-4-yl-4-oxo-2-(2-phenylethyl)heptanoyl]amino]-4-oxooctanamide?

The canonical SMILES for (2R)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-7-morpholin-4-yl-4-oxo-2-(2-phenylethyl)heptanoyl]amino]-4-oxooctanamide is CC(C)CC(NC(=O)[C@H](CCc1ccccc1)CC(=O)CCCN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CC1.

What is the InChIKey of (2R)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-7-morpholin-4-yl-4-oxo-2-(2-phenylethyl)heptanoyl]amino]-4-oxooctanamide?

The InChIKey is IMMPSCZTEIDOLI-FUKRGPMLSA-N. The full InChI is InChI=1S/C45H65N3O6/c1-32(2)27-39(46-43(52)36(19-18-34-13-8-6-9-14-34)30-38(49)17-12-22-48-23-25-54-26-24-48)41(50)31-37(29-35-15-10-7-11-16-35)44(53)47-40(28-33(3)4)42(51)45(5)20-21-45/h6-11,13-16,32-33,36-37,39-40H,12,17-31H2,1-5H3,(H,46,52)(H,47,53)/t36-,37-,39?,40?/m1/s1.

What are the key properties of (2R)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-7-morpholin-4-yl-4-oxo-2-(2-phenylethyl)heptanoyl]amino]-4-oxooctanamide?

(2R)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-7-morpholin-4-yl-4-oxo-2-(2-phenylethyl)heptanoyl]amino]-4-oxooctanamide has a molecular weight of 744.03 g/mol, XLogP of 6.56, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-7-morpholin-4-yl-4-oxo-2-(2-phenylethyl)heptanoyl]amino]-4-oxooctanamide is sourced from PubChem (CID 158533901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).