3-methoxypropyl N-[1-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]methyl]cyclobutyl]carbamate

C28H35N5O5S — CID 163443910

About 3-methoxypropyl N-[1-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]methyl]cyclobutyl]carbamate

3-methoxypropyl N-[1-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]methyl]cyclobutyl]carbamate (PubChem CID 163443910) has the molecular formula C28H35N5O5S and a molecular weight of 553.69 g/mol. Its IUPAC name is 3-methoxypropyl N-[1-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]methyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: 3-methoxypropyl N-[1-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]methyl]cyclobutyl]carbamate
• PubChem CID: 163443910
• Molecular Formula: C28H35N5O5S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.24
• IUPAC Name: 3-methoxypropyl N-[1-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]methyl]cyclobutyl]carbamate
• SMILES: COCCCOC(=O)NC1(CNc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc3ccc(C)cc23)CCC1
• InChI: InChI=1S/C28H35N5O5S/c1-20-9-10-23-22(17-20)25(29-19-28(11-5-12-28)32-27(34)38-15-6-14-37-2)31-26(30-23)33-13-16-39(35,36)24-8-4-3-7-21(24)18-33/h3-4,7-10,17H,5-6,11-16,18-19H2,1-2H3,(H,32,34)(H,29,30,31)
• InChIKey: BAWMNPYFAHGKIP-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
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 3-methoxypropyl N-[1-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]methyl]cyclobutyl]carbamate?

The IUPAC name of 3-methoxypropyl N-[1-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]methyl]cyclobutyl]carbamate (CID 163443910) is 3-methoxypropyl N-[1-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]methyl]cyclobutyl]carbamate.

What is the SMILES notation for 3-methoxypropyl N-[1-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]methyl]cyclobutyl]carbamate?

The canonical SMILES for 3-methoxypropyl N-[1-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]methyl]cyclobutyl]carbamate is COCCCOC(=O)NC1(CNc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc3ccc(C)cc23)CCC1.

What is the InChIKey of 3-methoxypropyl N-[1-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]methyl]cyclobutyl]carbamate?

The InChIKey is BAWMNPYFAHGKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5S/c1-20-9-10-23-22(17-20)25(29-19-28(11-5-12-28)32-27(34)38-15-6-14-37-2)31-26(30-23)33-13-16-39(35,36)24-8-4-3-7-21(24)18-33/h3-4,7-10,17H,5-6,11-16,18-19H2,1-2H3,(H,32,34)(H,29,30,31).

What are the key properties of 3-methoxypropyl N-[1-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]methyl]cyclobutyl]carbamate?

3-methoxypropyl N-[1-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]methyl]cyclobutyl]carbamate has a molecular weight of 553.69 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxypropyl N-[1-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinazolin-4-yl]amino]methyl]cyclobutyl]carbamate is sourced from PubChem (CID 163443910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).