[(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,6-dichlorobenzoate

C49H63Cl2N3O9 — CID 147711881

About [(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,6-dichlorobenzoate

[(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,6-dichlorobenzoate (PubChem CID 147711881) has the molecular formula C49H63Cl2N3O9 and a molecular weight of 908.96 g/mol. Its IUPAC name is [(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,6-dichlorobenzoate.

Molecular Properties

• Compound Name: [(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,6-dichlorobenzoate
• PubChem CID: 147711881
• Molecular Formula: C49H63Cl2N3O9
• Molecular Weight: 908.96 g/mol
• Exact Mass: 907.39
• IUPAC Name: [(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,6-dichlorobenzoate
• SMILES: CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@](C)(O)COC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C49H63Cl2N3O9/c1-32(2)25-41(52-46(58)36(20-19-34-13-8-6-9-14-34)28-38(55)30-54-21-23-62-24-22-54)43(56)29-37(27-35-15-10-7-11-16-35)47(59)53-42(26-33(3)4)45(57)49(5,61)31-63-48(60)44-39(50)17-12-18-40(44)51/h6-18,32-33,36-37,41-42,61H,19-31H2,1-5H3,(H,52,58)(H,53,59)/t36?,37-,41+,42+,49-/m1/s1
• InChIKey: GUWJKPMIWPWGGI-LTOUIXFMSA-N
• XLogP: 6.89
• TPSA: 168.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.96
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,6-dichlorobenzoate?

The IUPAC name of [(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,6-dichlorobenzoate (CID 147711881) is [(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,6-dichlorobenzoate.

What is the SMILES notation for [(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,6-dichlorobenzoate?

The canonical SMILES for [(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,6-dichlorobenzoate is CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@](C)(O)COC(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of [(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,6-dichlorobenzoate?

The InChIKey is GUWJKPMIWPWGGI-LTOUIXFMSA-N. The full InChI is InChI=1S/C49H63Cl2N3O9/c1-32(2)25-41(52-46(58)36(20-19-34-13-8-6-9-14-34)28-38(55)30-54-21-23-62-24-22-54)43(56)29-37(27-35-15-10-7-11-16-35)47(59)53-42(26-33(3)4)45(57)49(5,61)31-63-48(60)44-39(50)17-12-18-40(44)51/h6-18,32-33,36-37,41-42,61H,19-31H2,1-5H3,(H,52,58)(H,53,59)/t36?,37-,41+,42+,49-/m1/s1.

What are the key properties of [(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,6-dichlorobenzoate?

[(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,6-dichlorobenzoate has a molecular weight of 908.96 g/mol, XLogP of 6.89, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 147711881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).