N-benzyl-2-[(2'R,3R,3'R,4'S)-1-benzyl-3'-[2-(4-methoxyphenyl)propan-2-yl]-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

C51H49N3O6 — CID 23760239

About N-benzyl-2-[(2'R,3R,3'R,4'S)-1-benzyl-3'-[2-(4-methoxyphenyl)propan-2-yl]-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(2'R,3R,3'R,4'S)-1-benzyl-3'-[2-(4-methoxyphenyl)propan-2-yl]-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23760239) has the molecular formula C51H49N3O6 and a molecular weight of 799.97 g/mol. Its IUPAC name is N-benzyl-2-[(2'R,3R,3'R,4'S)-1-benzyl-3'-[2-(4-methoxyphenyl)propan-2-yl]-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(2'R,3R,3'R,4'S)-1-benzyl-3'-[2-(4-methoxyphenyl)propan-2-yl]-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 23760239
• Molecular Formula: C51H49N3O6
• Molecular Weight: 799.97 g/mol
• Exact Mass: 799.36
• IUPAC Name: N-benzyl-2-[(2'R,3R,3'R,4'S)-1-benzyl-3'-[2-(4-methoxyphenyl)propan-2-yl]-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
• SMILES: COc1ccc(C(C)(C)[C@@H]2[C@@H](CC(=O)N(CCO)Cc3ccccc3)O[C@]3(C(=O)N(Cc4ccccc4)c4ccc(N5C(=O)c6cccc7cccc5c67)cc43)[C@H]2C)cc1
• InChI: InChI=1S/C51H49N3O6/c1-33-47(50(2,3)37-21-24-39(59-4)25-22-37)44(30-45(56)52(27-28-55)31-34-13-7-5-8-14-34)60-51(33)41-29-38(23-26-42(41)53(49(51)58)32-35-15-9-6-10-16-35)54-43-20-12-18-36-17-11-19-40(46(36)43)48(54)57/h5-26,29,33,44,47,55H,27-28,30-32H2,1-4H3/t33-,44+,47-,51+/m0/s1
• InChIKey: ZOSOQHZZZZOSPA-NAPNCSDESA-N
• XLogP: 8.92
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.97
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2'R,3R,3'R,4'S)-1-benzyl-3'-[2-(4-methoxyphenyl)propan-2-yl]-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of N-benzyl-2-[(2'R,3R,3'R,4'S)-1-benzyl-3'-[2-(4-methoxyphenyl)propan-2-yl]-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (CID 23760239) is N-benzyl-2-[(2'R,3R,3'R,4'S)-1-benzyl-3'-[2-(4-methoxyphenyl)propan-2-yl]-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for N-benzyl-2-[(2'R,3R,3'R,4'S)-1-benzyl-3'-[2-(4-methoxyphenyl)propan-2-yl]-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for N-benzyl-2-[(2'R,3R,3'R,4'S)-1-benzyl-3'-[2-(4-methoxyphenyl)propan-2-yl]-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is COc1ccc(C(C)(C)[C@@H]2[C@@H](CC(=O)N(CCO)Cc3ccccc3)O[C@]3(C(=O)N(Cc4ccccc4)c4ccc(N5C(=O)c6cccc7cccc5c67)cc43)[C@H]2C)cc1.

What is the InChIKey of N-benzyl-2-[(2'R,3R,3'R,4'S)-1-benzyl-3'-[2-(4-methoxyphenyl)propan-2-yl]-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The InChIKey is ZOSOQHZZZZOSPA-NAPNCSDESA-N. The full InChI is InChI=1S/C51H49N3O6/c1-33-47(50(2,3)37-21-24-39(59-4)25-22-37)44(30-45(56)52(27-28-55)31-34-13-7-5-8-14-34)60-51(33)41-29-38(23-26-42(41)53(49(51)58)32-35-15-9-6-10-16-35)54-43-20-12-18-36-17-11-19-40(46(36)43)48(54)57/h5-26,29,33,44,47,55H,27-28,30-32H2,1-4H3/t33-,44+,47-,51+/m0/s1.

What are the key properties of N-benzyl-2-[(2'R,3R,3'R,4'S)-1-benzyl-3'-[2-(4-methoxyphenyl)propan-2-yl]-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

N-benzyl-2-[(2'R,3R,3'R,4'S)-1-benzyl-3'-[2-(4-methoxyphenyl)propan-2-yl]-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 799.97 g/mol, XLogP of 8.92, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(2'R,3R,3'R,4'S)-1-benzyl-3'-[2-(4-methoxyphenyl)propan-2-yl]-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23760239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).