2-[(4S)-8-[2-[2-(4-amino-2-methylbutan-2-yl)oxyethoxy]propan-2-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

C31H41ClN6O3 — CID 144853379

About 2-[(4S)-8-[2-[2-(4-amino-2-methylbutan-2-yl)oxyethoxy]propan-2-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

2-[(4S)-8-[2-[2-(4-amino-2-methylbutan-2-yl)oxyethoxy]propan-2-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (PubChem CID 144853379) has the molecular formula C31H41ClN6O3 and a molecular weight of 581.16 g/mol. Its IUPAC name is 2-[(4S)-8-[2-[2-(4-amino-2-methylbutan-2-yl)oxyethoxy]propan-2-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[(4S)-8-[2-[2-(4-amino-2-methylbutan-2-yl)oxyethoxy]propan-2-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
• PubChem CID: 144853379
• Molecular Formula: C31H41ClN6O3
• Molecular Weight: 581.16 g/mol
• Exact Mass: 580.29
• IUPAC Name: 2-[(4S)-8-[2-[2-(4-amino-2-methylbutan-2-yl)oxyethoxy]propan-2-yl]-6-(4-chlorophenyl)-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(Cl)cc2)c2cc(C(C)(C)OCCOC(C)(C)CCN)ccc2-n2c(C)nnc21
• InChI: InChI=1S/C31H41ClN6O3/c1-7-34-27(39)19-25-29-37-36-20(2)38(29)26-13-10-22(31(5,6)41-17-16-40-30(3,4)14-15-33)18-24(26)28(35-25)21-8-11-23(32)12-9-21/h8-13,18,25H,7,14-17,19,33H2,1-6H3,(H,34,39)/t25-/m0/s1
• InChIKey: YVPRRHRAJRAYTH-VWLOTQADSA-N
• XLogP: 5.04
• TPSA: 116.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.16
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-8-[2-[2-(4-amino-2-methylbutan-2-yl)oxyethoxy]propan-2-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The IUPAC name of 2-[(4S)-8-[2-[2-(4-amino-2-methylbutan-2-yl)oxyethoxy]propan-2-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (CID 144853379) is 2-[(4S)-8-[2-[2-(4-amino-2-methylbutan-2-yl)oxyethoxy]propan-2-yl]-6-(4-chlorophenyl)-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)-8-[2-[2-(4-amino-2-methylbutan-2-yl)oxyethoxy]propan-2-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The canonical SMILES for 2-[(4S)-8-[2-[2-(4-amino-2-methylbutan-2-yl)oxyethoxy]propan-2-yl]-6-(4-chlorophenyl)-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(Cl)cc2)c2cc(C(C)(C)OCCOC(C)(C)CCN)ccc2-n2c(C)nnc21.

What is the InChIKey of 2-[(4S)-8-[2-[2-(4-amino-2-methylbutan-2-yl)oxyethoxy]propan-2-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The InChIKey is YVPRRHRAJRAYTH-VWLOTQADSA-N. The full InChI is InChI=1S/C31H41ClN6O3/c1-7-34-27(39)19-25-29-37-36-20(2)38(29)26-13-10-22(31(5,6)41-17-16-40-30(3,4)14-15-33)18-24(26)28(35-25)21-8-11-23(32)12-9-21/h8-13,18,25H,7,14-17,19,33H2,1-6H3,(H,34,39)/t25-/m0/s1.

What are the key properties of 2-[(4S)-8-[2-[2-(4-amino-2-methylbutan-2-yl)oxyethoxy]propan-2-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

2-[(4S)-8-[2-[2-(4-amino-2-methylbutan-2-yl)oxyethoxy]propan-2-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide has a molecular weight of 581.16 g/mol, XLogP of 5.04, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-8-[2-[2-(4-amino-2-methylbutan-2-yl)oxyethoxy]propan-2-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide is sourced from PubChem (CID 144853379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).