2-[(4S)-6-[4-[13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,12-dioxotridecyl]sulfanylphenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

C53H58ClN9O5S — CID 147008688

About 2-[(4S)-6-[4-[13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,12-dioxotridecyl]sulfanylphenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

2-[(4S)-6-[4-[13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,12-dioxotridecyl]sulfanylphenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (PubChem CID 147008688) has the molecular formula C53H58ClN9O5S and a molecular weight of 968.62 g/mol. Its IUPAC name is 2-[(4S)-6-[4-[13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,12-dioxotridecyl]sulfanylphenyl]-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-[13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,12-dioxotridecyl]sulfanylphenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
• PubChem CID: 147008688
• Molecular Formula: C53H58ClN9O5S
• Molecular Weight: 968.62 g/mol
• Exact Mass: 967.40
• IUPAC Name: 2-[(4S)-6-[4-[13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,12-dioxotridecyl]sulfanylphenyl]-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(SCC(=O)CCCCCCCCCC(=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/C53H58ClN9O5S/c1-6-55-49(66)31-46-53-61-59-34(3)63(53)48-27-23-41(68-5)30-44(48)51(57-46)36-18-24-42(25-19-36)69-32-39(65)15-13-11-9-7-8-10-12-14-38(64)28-45-52-60-58-33(2)62(52)47-26-22-40(67-4)29-43(47)50(56-45)35-16-20-37(54)21-17-35/h16-27,29-30,45-46H,6-15,28,31-32H2,1-5H3,(H,55,66)/t45-,46-/m0/s1
• InChIKey: ATLRKCFRONKCKO-ZYBCLOSLSA-N
• XLogP: 10.28
• TPSA: 167.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.62
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-[13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,12-dioxotridecyl]sulfanylphenyl]-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-[13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,12-dioxotridecyl]sulfanylphenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (CID 147008688) is 2-[(4S)-6-[4-[13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,12-dioxotridecyl]sulfanylphenyl]-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-[13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,12-dioxotridecyl]sulfanylphenyl]-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-[13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,12-dioxotridecyl]sulfanylphenyl]-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(SCC(=O)CCCCCCCCCC(=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-[13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,12-dioxotridecyl]sulfanylphenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The InChIKey is ATLRKCFRONKCKO-ZYBCLOSLSA-N. The full InChI is InChI=1S/C53H58ClN9O5S/c1-6-55-49(66)31-46-53-61-59-34(3)63(53)48-27-23-41(68-5)30-44(48)51(57-46)36-18-24-42(25-19-36)69-32-39(65)15-13-11-9-7-8-10-12-14-38(64)28-45-52-60-58-33(2)62(52)47-26-22-40(67-4)29-43(47)50(56-45)35-16-20-37(54)21-17-35/h16-27,29-30,45-46H,6-15,28,31-32H2,1-5H3,(H,55,66)/t45-,46-/m0/s1.

What are the key properties of 2-[(4S)-6-[4-[13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,12-dioxotridecyl]sulfanylphenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

2-[(4S)-6-[4-[13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,12-dioxotridecyl]sulfanylphenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide has a molecular weight of 968.62 g/mol, XLogP of 10.28, 22 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-6-[4-[13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,12-dioxotridecyl]sulfanylphenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide is sourced from PubChem (CID 147008688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).