tert-butyl N-[3-[[2-amino-8-[3-[3-[[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate

C46H62N8O9S — CID 167111281

About tert-butyl N-[3-[[2-amino-8-[3-[3-[[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate

tert-butyl N-[3-[[2-amino-8-[3-[3-[[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate (PubChem CID 167111281) has the molecular formula C46H62N8O9S and a molecular weight of 903.12 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-amino-8-[3-[3-[[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2-amino-8-[3-[3-[[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate
• PubChem CID: 167111281
• Molecular Formula: C46H62N8O9S
• Molecular Weight: 903.12 g/mol
• Exact Mass: 902.44
• IUPAC Name: tert-butyl N-[3-[[2-amino-8-[3-[3-[[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate
• SMILES: CCCN(CCCNC(=O)OC(C)(C)C)C(=O)C1=Cc2ccc(-c3cccc(SN4CC(CNC(=O)CCOCCOCCNC(=O)CCN5C(=O)C=CC5=O)C4)c3)cc2N=C(N)C1
• InChI: InChI=1S/C46H62N8O9S/c1-5-18-52(19-7-16-49-45(60)63-46(2,3)4)44(59)36-25-35-11-10-34(27-38(35)51-39(47)28-36)33-8-6-9-37(26-33)64-53-30-32(31-53)29-50-41(56)15-21-61-23-24-62-22-17-48-40(55)14-20-54-42(57)12-13-43(54)58/h6,8-13,25-27,32H,5,7,14-24,28-31H2,1-4H3,(H2,47,51)(H,48,55)(H,49,60)(H,50,56)
• InChIKey: FXEIUYRPGODGQH-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 214.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.12
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-amino-8-[3-[3-[[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[2-amino-8-[3-[3-[[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate (CID 167111281) is tert-butyl N-[3-[[2-amino-8-[3-[3-[[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[2-amino-8-[3-[3-[[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[2-amino-8-[3-[3-[[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate is CCCN(CCCNC(=O)OC(C)(C)C)C(=O)C1=Cc2ccc(-c3cccc(SN4CC(CNC(=O)CCOCCOCCNC(=O)CCN5C(=O)C=CC5=O)C4)c3)cc2N=C(N)C1.

What is the InChIKey of tert-butyl N-[3-[[2-amino-8-[3-[3-[[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate?

The InChIKey is FXEIUYRPGODGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62N8O9S/c1-5-18-52(19-7-16-49-45(60)63-46(2,3)4)44(59)36-25-35-11-10-34(27-38(35)51-39(47)28-36)33-8-6-9-37(26-33)64-53-30-32(31-53)29-50-41(56)15-21-61-23-24-62-22-17-48-40(55)14-20-54-42(57)12-13-43(54)58/h6,8-13,25-27,32H,5,7,14-24,28-31H2,1-4H3,(H2,47,51)(H,48,55)(H,49,60)(H,50,56).

What are the key properties of tert-butyl N-[3-[[2-amino-8-[3-[3-[[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate?

tert-butyl N-[3-[[2-amino-8-[3-[3-[[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate has a molecular weight of 903.12 g/mol, XLogP of 4.19, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2-amino-8-[3-[3-[[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate is sourced from PubChem (CID 167111281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).