(2S)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide

C44H72N4O7 — CID 162221470

About (2S)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide

(2S)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide (PubChem CID 162221470) has the molecular formula C44H72N4O7 and a molecular weight of 769.08 g/mol. Its IUPAC name is (2S)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: (2S)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide
• PubChem CID: 162221470
• Molecular Formula: C44H72N4O7
• Molecular Weight: 769.08 g/mol
• Exact Mass: 768.54
• IUPAC Name: (2S)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide
• SMILES: CC[C@@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)N1CCN(C(C)=O)C[C@@H]1C)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C44H72N4O7/c1-12-30(5)42(45(9)44(53)36(29(3)4)26-40(51)47-23-22-46(33(8)49)28-31(47)6)39(54-10)27-41(52)48-21-17-20-37(48)43(55-11)32(7)38(50)25-34(13-2)24-35-18-15-14-16-19-35/h14-16,18-19,29-32,34,36-37,39,42-43H,12-13,17,20-28H2,1-11H3/t30-,31-,32-,34+,36-,37-,39+,42-,43+/m0/s1
• InChIKey: PJKYFFVRYRTILG-PWHQYIBQSA-N
• XLogP: 5.88
• TPSA: 116.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.08
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide?

The IUPAC name of (2S)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide (CID 162221470) is (2S)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide.

What is the SMILES notation for (2S)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide?

The canonical SMILES for (2S)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide is CC[C@@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)N1CCN(C(C)=O)C[C@@H]1C)C(C)C)Cc1ccccc1.

What is the InChIKey of (2S)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide?

The InChIKey is PJKYFFVRYRTILG-PWHQYIBQSA-N. The full InChI is InChI=1S/C44H72N4O7/c1-12-30(5)42(45(9)44(53)36(29(3)4)26-40(51)47-23-22-46(33(8)49)28-31(47)6)39(54-10)27-41(52)48-21-17-20-37(48)43(55-11)32(7)38(50)25-34(13-2)24-35-18-15-14-16-19-35/h14-16,18-19,29-32,34,36-37,39,42-43H,12-13,17,20-28H2,1-11H3/t30-,31-,32-,34+,36-,37-,39+,42-,43+/m0/s1.

What are the key properties of (2S)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide?

(2S)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide has a molecular weight of 769.08 g/mol, XLogP of 5.88, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-1-methoxy-2-methyl-3-oxoheptyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide is sourced from PubChem (CID 162221470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).