2-[(4S)-6-[4-[4-[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]ethoxy]butylsulfanyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

C52H59ClN10O7S — CID 89426604

About 2-[(4S)-6-[4-[4-[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]ethoxy]butylsulfanyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

2-[(4S)-6-[4-[4-[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]ethoxy]butylsulfanyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (PubChem CID 89426604) has the molecular formula C52H59ClN10O7S and a molecular weight of 1003.63 g/mol. Its IUPAC name is 2-[(4S)-6-[4-[4-[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]ethoxy]butylsulfanyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[(4S)-6-[4-[4-[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]ethoxy]butylsulfanyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
• PubChem CID: 89426604
• Molecular Formula: C52H59ClN10O7S
• Molecular Weight: 1003.63 g/mol
• Exact Mass: 1002.40
• IUPAC Name: 2-[(4S)-6-[4-[4-[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]ethoxy]butylsulfanyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
• SMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(SCCCCOCCOCCOCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4cc(OC)ccc4-n4c(C)nnc43)cc2)c2cc(OC)ccc2-n2c(C)nnc21
• InChI: InChI=1S/C52H59ClN10O7S/c1-6-54-47(64)31-43-51-60-58-33(2)62(51)46-20-16-39(67-5)30-42(46)50(56-43)36-11-17-40(18-12-36)71-28-8-7-22-68-24-26-70-27-25-69-23-21-55-48(65)32-44-52-61-59-34(3)63(52)45-19-15-38(66-4)29-41(45)49(57-44)35-9-13-37(53)14-10-35/h9-20,29-30,43-44H,6-8,21-28,31-32H2,1-5H3,(H,54,64)(H,55,65)/t43-,44-/m0/s1
• InChIKey: IATFRDKANYPBPJ-CXNSMIOJSA-N
• XLogP: 7.57
• TPSA: 190.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.63
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-[4-[4-[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]ethoxy]butylsulfanyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The IUPAC name of 2-[(4S)-6-[4-[4-[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]ethoxy]butylsulfanyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (CID 89426604) is 2-[(4S)-6-[4-[4-[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]ethoxy]butylsulfanyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide.

What is the SMILES notation for 2-[(4S)-6-[4-[4-[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]ethoxy]butylsulfanyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The canonical SMILES for 2-[(4S)-6-[4-[4-[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]ethoxy]butylsulfanyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide is CCNC(=O)C[C@@H]1N=C(c2ccc(SCCCCOCCOCCOCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4cc(OC)ccc4-n4c(C)nnc43)cc2)c2cc(OC)ccc2-n2c(C)nnc21.

What is the InChIKey of 2-[(4S)-6-[4-[4-[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]ethoxy]butylsulfanyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The InChIKey is IATFRDKANYPBPJ-CXNSMIOJSA-N. The full InChI is InChI=1S/C52H59ClN10O7S/c1-6-54-47(64)31-43-51-60-58-33(2)62(51)46-20-16-39(67-5)30-42(46)50(56-43)36-11-17-40(18-12-36)71-28-8-7-22-68-24-26-70-27-25-69-23-21-55-48(65)32-44-52-61-59-34(3)63(52)45-19-15-38(66-4)29-41(45)49(57-44)35-9-13-37(53)14-10-35/h9-20,29-30,43-44H,6-8,21-28,31-32H2,1-5H3,(H,54,64)(H,55,65)/t43-,44-/m0/s1.

What are the key properties of 2-[(4S)-6-[4-[4-[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]ethoxy]butylsulfanyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

2-[(4S)-6-[4-[4-[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]ethoxy]butylsulfanyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide has a molecular weight of 1003.63 g/mol, XLogP of 7.57, 24 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-6-[4-[4-[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]ethoxy]butylsulfanyl]phenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide is sourced from PubChem (CID 89426604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).