N-[2-[2-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide

C33H35ClN6O7 — CID 71291675

About N-[2-[2-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide

N-[2-[2-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide (PubChem CID 71291675) has the molecular formula C33H35ClN6O7 and a molecular weight of 663.13 g/mol. Its IUPAC name is N-[2-[2-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide
• PubChem CID: 71291675
• Molecular Formula: C33H35ClN6O7
• Molecular Weight: 663.13 g/mol
• Exact Mass: 662.23
• IUPAC Name: N-[2-[2-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)c1cccc(O)c1O)c1nnc(C)n1-2
• InChI: InChI=1S/C33H35ClN6O7/c1-20-38-39-32-26(37-30(21-6-8-22(34)9-7-21)25-18-23(45-2)10-11-27(25)40(20)32)19-29(42)35-12-14-46-16-17-47-15-13-36-33(44)24-4-3-5-28(41)31(24)43/h3-11,18,26,41,43H,12-17,19H2,1-2H3,(H,35,42)(H,36,44)/t26-/m0/s1
• InChIKey: ZBISQTUHTRCABA-SANMLTNESA-N
• XLogP: 3.51
• TPSA: 169.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.13
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide?

The IUPAC name of N-[2-[2-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide (CID 71291675) is N-[2-[2-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide.

What is the SMILES notation for N-[2-[2-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide?

The canonical SMILES for N-[2-[2-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)c1cccc(O)c1O)c1nnc(C)n1-2.

What is the InChIKey of N-[2-[2-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide?

The InChIKey is ZBISQTUHTRCABA-SANMLTNESA-N. The full InChI is InChI=1S/C33H35ClN6O7/c1-20-38-39-32-26(37-30(21-6-8-22(34)9-7-21)25-18-23(45-2)10-11-27(25)40(20)32)19-29(42)35-12-14-46-16-17-47-15-13-36-33(44)24-4-3-5-28(41)31(24)43/h3-11,18,26,41,43H,12-17,19H2,1-2H3,(H,35,42)(H,36,44)/t26-/m0/s1.

What are the key properties of N-[2-[2-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide?

N-[2-[2-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide has a molecular weight of 663.13 g/mol, XLogP of 3.51, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 71291675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).