N-[4-[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyphenyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide

C34H39ClN6O4 — CID 163583598

About N-[4-[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyphenyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide

N-[4-[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyphenyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide (PubChem CID 163583598) has the molecular formula C34H39ClN6O4 and a molecular weight of 631.18 g/mol. Its IUPAC name is N-[4-[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyphenyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyphenyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
• PubChem CID: 163583598
• Molecular Formula: C34H39ClN6O4
• Molecular Weight: 631.18 g/mol
• Exact Mass: 630.27
• IUPAC Name: N-[4-[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyphenyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OC(C)(C)COC(C)(C)CN)cc1)c1nnc(C)n1-2
• InChI: InChI=1S/C34H39ClN6O4/c1-21-39-40-32-28(18-30(42)37-24-11-13-25(14-12-24)45-34(4,5)20-44-33(2,3)19-36)38-31(22-7-9-23(35)10-8-22)27-17-26(43-6)15-16-29(27)41(21)32/h7-17,28H,18-20,36H2,1-6H3,(H,37,42)/t28-/m0/s1
• InChIKey: GJQBEISEDFTRNF-NDEPHWFRSA-N
• XLogP: 6.07
• TPSA: 125.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.18
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyphenyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide?

The IUPAC name of N-[4-[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyphenyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide (CID 163583598) is N-[4-[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyphenyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide.

What is the SMILES notation for N-[4-[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyphenyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide?

The canonical SMILES for N-[4-[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyphenyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OC(C)(C)COC(C)(C)CN)cc1)c1nnc(C)n1-2.

What is the InChIKey of N-[4-[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyphenyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide?

The InChIKey is GJQBEISEDFTRNF-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H39ClN6O4/c1-21-39-40-32-28(18-30(42)37-24-11-13-25(14-12-24)45-34(4,5)20-44-33(2,3)19-36)38-31(22-7-9-23(35)10-8-22)27-17-26(43-6)15-16-29(27)41(21)32/h7-17,28H,18-20,36H2,1-6H3,(H,37,42)/t28-/m0/s1.

What are the key properties of N-[4-[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyphenyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide?

N-[4-[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyphenyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide has a molecular weight of 631.18 g/mol, XLogP of 6.07, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(1-amino-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl]oxyphenyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide is sourced from PubChem (CID 163583598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).