tert-butyl N-[3-[[2-amino-8-[5-methyl-3-[3-(methylaminomethyl)azetidin-1-yl]sulfonylcyclohexa-1,3-dien-1-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate

C34H50N6O5S — CID 157042635

About tert-butyl N-[3-[[2-amino-8-[5-methyl-3-[3-(methylaminomethyl)azetidin-1-yl]sulfonylcyclohexa-1,3-dien-1-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate

tert-butyl N-[3-[[2-amino-8-[5-methyl-3-[3-(methylaminomethyl)azetidin-1-yl]sulfonylcyclohexa-1,3-dien-1-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate (PubChem CID 157042635) has the molecular formula C34H50N6O5S and a molecular weight of 654.88 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-amino-8-[5-methyl-3-[3-(methylaminomethyl)azetidin-1-yl]sulfonylcyclohexa-1,3-dien-1-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2-amino-8-[5-methyl-3-[3-(methylaminomethyl)azetidin-1-yl]sulfonylcyclohexa-1,3-dien-1-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate
• PubChem CID: 157042635
• Molecular Formula: C34H50N6O5S
• Molecular Weight: 654.88 g/mol
• Exact Mass: 654.36
• IUPAC Name: tert-butyl N-[3-[[2-amino-8-[5-methyl-3-[3-(methylaminomethyl)azetidin-1-yl]sulfonylcyclohexa-1,3-dien-1-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate
• SMILES: CCCN(CCCNC(=O)OC(C)(C)C)C(=O)C1=Cc2ccc(C3=CC(S(=O)(=O)N4CC(CNC)C4)=CC(C)C3)cc2N=C(N)C1
• InChI: InChI=1S/C34H50N6O5S/c1-7-12-39(13-8-11-37-33(42)45-34(3,4)5)32(41)28-16-26-10-9-25(18-30(26)38-31(35)19-28)27-14-23(2)15-29(17-27)46(43,44)40-21-24(22-40)20-36-6/h9-10,15-18,23-24,36H,7-8,11-14,19-22H2,1-6H3,(H2,35,38)(H,37,42)
• InChIKey: NYKRVZKPSPFYPN-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 146.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.88
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
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 tert-butyl N-[3-[[2-amino-8-[5-methyl-3-[3-(methylaminomethyl)azetidin-1-yl]sulfonylcyclohexa-1,3-dien-1-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[2-amino-8-[5-methyl-3-[3-(methylaminomethyl)azetidin-1-yl]sulfonylcyclohexa-1,3-dien-1-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate (CID 157042635) is tert-butyl N-[3-[[2-amino-8-[5-methyl-3-[3-(methylaminomethyl)azetidin-1-yl]sulfonylcyclohexa-1,3-dien-1-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-[[2-amino-8-[5-methyl-3-[3-(methylaminomethyl)azetidin-1-yl]sulfonylcyclohexa-1,3-dien-1-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate is CCCN(CCCNC(=O)OC(C)(C)C)C(=O)C1=Cc2ccc(C3=CC(S(=O)(=O)N4CC(CNC)C4)=CC(C)C3)cc2N=C(N)C1.

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

The InChIKey is NYKRVZKPSPFYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N6O5S/c1-7-12-39(13-8-11-37-33(42)45-34(3,4)5)32(41)28-16-26-10-9-25(18-30(26)38-31(35)19-28)27-14-23(2)15-29(17-27)46(43,44)40-21-24(22-40)20-36-6/h9-10,15-18,23-24,36H,7-8,11-14,19-22H2,1-6H3,(H2,35,38)(H,37,42).

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

tert-butyl N-[3-[[2-amino-8-[5-methyl-3-[3-(methylaminomethyl)azetidin-1-yl]sulfonylcyclohexa-1,3-dien-1-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate has a molecular weight of 654.88 g/mol, XLogP of 4.40, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2-amino-8-[5-methyl-3-[3-(methylaminomethyl)azetidin-1-yl]sulfonylcyclohexa-1,3-dien-1-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate is sourced from PubChem (CID 157042635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).