benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-5-[benzyl(methyl)amino]-5-oxopentanoate

C37H35Cl2N3O5 — CID 167581482

About benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-5-[benzyl(methyl)amino]-5-oxopentanoate

benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-5-[benzyl(methyl)amino]-5-oxopentanoate (PubChem CID 167581482) has the molecular formula C37H35Cl2N3O5 and a molecular weight of 672.61 g/mol. Its IUPAC name is benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-5-[benzyl(methyl)amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-5-[benzyl(methyl)amino]-5-oxopentanoate
• PubChem CID: 167581482
• Molecular Formula: C37H35Cl2N3O5
• Molecular Weight: 672.61 g/mol
• Exact Mass: 671.20
• IUPAC Name: benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-5-[benzyl(methyl)amino]-5-oxopentanoate
• SMILES: CN(Cc1ccccc1)C(=O)CC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccccc1)C2=O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C37H35Cl2N3O5/c1-41(22-25-11-5-2-6-12-25)32(43)18-17-31(37(46)47-24-27-15-9-4-10-16-27)40-35(44)33-30(38)21-29-28(34(33)39)19-20-42(36(29)45)23-26-13-7-3-8-14-26/h2-16,21,31H,17-20,22-24H2,1H3,(H,40,44)/t31-/m0/s1
• InChIKey: AHQQKHWBKHEAON-HKBQPEDESA-N
• XLogP: 6.47
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.61
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-5-[benzyl(methyl)amino]-5-oxopentanoate?

The IUPAC name of benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-5-[benzyl(methyl)amino]-5-oxopentanoate (CID 167581482) is benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-5-[benzyl(methyl)amino]-5-oxopentanoate.

What is the SMILES notation for benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-5-[benzyl(methyl)amino]-5-oxopentanoate?

The canonical SMILES for benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-5-[benzyl(methyl)amino]-5-oxopentanoate is CN(Cc1ccccc1)C(=O)CC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(Cc1ccccc1)C2=O)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-5-[benzyl(methyl)amino]-5-oxopentanoate?

The InChIKey is AHQQKHWBKHEAON-HKBQPEDESA-N. The full InChI is InChI=1S/C37H35Cl2N3O5/c1-41(22-25-11-5-2-6-12-25)32(43)18-17-31(37(46)47-24-27-15-9-4-10-16-27)40-35(44)33-30(38)21-29-28(34(33)39)19-20-42(36(29)45)23-26-13-7-3-8-14-26/h2-16,21,31H,17-20,22-24H2,1H3,(H,40,44)/t31-/m0/s1.

What are the key properties of benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-5-[benzyl(methyl)amino]-5-oxopentanoate?

benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-5-[benzyl(methyl)amino]-5-oxopentanoate has a molecular weight of 672.61 g/mol, XLogP of 6.47, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-5-[benzyl(methyl)amino]-5-oxopentanoate is sourced from PubChem (CID 167581482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).