cyclobutyl N-[3-[[8-[5-[3-(acetamidomethyl)azetidin-1-yl]sulfonyl-3-pyridinyl]-2-amino-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate

C33H43N7O6S — CID 167106997

About cyclobutyl N-[3-[[8-[5-[3-(acetamidomethyl)azetidin-1-yl]sulfonyl-3-pyridinyl]-2-amino-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate

cyclobutyl N-[3-[[8-[5-[3-(acetamidomethyl)azetidin-1-yl]sulfonyl-3-pyridinyl]-2-amino-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate (PubChem CID 167106997) has the molecular formula C33H43N7O6S and a molecular weight of 665.82 g/mol. Its IUPAC name is cyclobutyl N-[3-[[8-[5-[3-(acetamidomethyl)azetidin-1-yl]sulfonyl-3-pyridinyl]-2-amino-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate.

Molecular Properties

• Compound Name: cyclobutyl N-[3-[[8-[5-[3-(acetamidomethyl)azetidin-1-yl]sulfonyl-3-pyridinyl]-2-amino-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate
• PubChem CID: 167106997
• Molecular Formula: C33H43N7O6S
• Molecular Weight: 665.82 g/mol
• Exact Mass: 665.30
• IUPAC Name: cyclobutyl N-[3-[[8-[5-[3-(acetamidomethyl)azetidin-1-yl]sulfonyl-3-pyridinyl]-2-amino-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate
• SMILES: CCCN(CCCNC(=O)OC1CCC1)C(=O)C1=Cc2ccc(-c3cncc(S(=O)(=O)N4CC(CNC(C)=O)C4)c3)cc2N=C(N)C1
• InChI: InChI=1S/C33H43N7O6S/c1-3-11-39(12-5-10-36-33(43)46-28-6-4-7-28)32(42)26-13-25-9-8-24(15-30(25)38-31(34)16-26)27-14-29(19-35-18-27)47(44,45)40-20-23(21-40)17-37-22(2)41/h8-9,13-15,18-19,23,28H,3-7,10-12,16-17,20-21H2,1-2H3,(H2,34,38)(H,36,43)(H,37,41)
• InChIKey: GGZWFRKPQDYGQJ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 176.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.82
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclobutyl N-[3-[[8-[5-[3-(acetamidomethyl)azetidin-1-yl]sulfonyl-3-pyridinyl]-2-amino-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate?

The IUPAC name of cyclobutyl N-[3-[[8-[5-[3-(acetamidomethyl)azetidin-1-yl]sulfonyl-3-pyridinyl]-2-amino-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate (CID 167106997) is cyclobutyl N-[3-[[8-[5-[3-(acetamidomethyl)azetidin-1-yl]sulfonyl-3-pyridinyl]-2-amino-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate.

What is the SMILES notation for cyclobutyl N-[3-[[8-[5-[3-(acetamidomethyl)azetidin-1-yl]sulfonyl-3-pyridinyl]-2-amino-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate?

The canonical SMILES for cyclobutyl N-[3-[[8-[5-[3-(acetamidomethyl)azetidin-1-yl]sulfonyl-3-pyridinyl]-2-amino-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate is CCCN(CCCNC(=O)OC1CCC1)C(=O)C1=Cc2ccc(-c3cncc(S(=O)(=O)N4CC(CNC(C)=O)C4)c3)cc2N=C(N)C1.

What is the InChIKey of cyclobutyl N-[3-[[8-[5-[3-(acetamidomethyl)azetidin-1-yl]sulfonyl-3-pyridinyl]-2-amino-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate?

The InChIKey is GGZWFRKPQDYGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O6S/c1-3-11-39(12-5-10-36-33(43)46-28-6-4-7-28)32(42)26-13-25-9-8-24(15-30(25)38-31(34)16-26)27-14-29(19-35-18-27)47(44,45)40-20-23(21-40)17-37-22(2)41/h8-9,13-15,18-19,23,28H,3-7,10-12,16-17,20-21H2,1-2H3,(H2,34,38)(H,36,43)(H,37,41).

What are the key properties of cyclobutyl N-[3-[[8-[5-[3-(acetamidomethyl)azetidin-1-yl]sulfonyl-3-pyridinyl]-2-amino-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate?

cyclobutyl N-[3-[[8-[5-[3-(acetamidomethyl)azetidin-1-yl]sulfonyl-3-pyridinyl]-2-amino-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate has a molecular weight of 665.82 g/mol, XLogP of 3.19, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl N-[3-[[8-[5-[3-(acetamidomethyl)azetidin-1-yl]sulfonyl-3-pyridinyl]-2-amino-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate is sourced from PubChem (CID 167106997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).