tert-butyl N-[2-[(6-methoxy-3-pyridinyl)-naphthalen-1-ylsulfonylamino]ethyl]-N-(2-phenylmethoxyethyl)carbamate

C32H37N3O6S — CID 90803836

About tert-butyl N-[2-[(6-methoxy-3-pyridinyl)-naphthalen-1-ylsulfonylamino]ethyl]-N-(2-phenylmethoxyethyl)carbamate

tert-butyl N-[2-[(6-methoxy-3-pyridinyl)-naphthalen-1-ylsulfonylamino]ethyl]-N-(2-phenylmethoxyethyl)carbamate (PubChem CID 90803836) has the molecular formula C32H37N3O6S and a molecular weight of 591.73 g/mol. Its IUPAC name is tert-butyl N-[2-[(6-methoxy-3-pyridinyl)-naphthalen-1-ylsulfonylamino]ethyl]-N-(2-phenylmethoxyethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(6-methoxy-3-pyridinyl)-naphthalen-1-ylsulfonylamino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
• PubChem CID: 90803836
• Molecular Formula: C32H37N3O6S
• Molecular Weight: 591.73 g/mol
• Exact Mass: 591.24
• IUPAC Name: tert-butyl N-[2-[(6-methoxy-3-pyridinyl)-naphthalen-1-ylsulfonylamino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
• SMILES: COc1ccc(N(CCN(CCOCc2ccccc2)C(=O)OC(C)(C)C)S(=O)(=O)c2cccc3ccccc23)cn1
• InChI: InChI=1S/C32H37N3O6S/c1-32(2,3)41-31(36)34(21-22-40-24-25-11-6-5-7-12-25)19-20-35(27-17-18-30(39-4)33-23-27)42(37,38)29-16-10-14-26-13-8-9-15-28(26)29/h5-18,23H,19-22,24H2,1-4H3
• InChIKey: ANVXAWHDNWHHPH-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 98.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.73
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[2-[(6-methoxy-3-pyridinyl)-naphthalen-1-ylsulfonylamino]ethyl]-N-(2-phenylmethoxyethyl)carbamate?

The IUPAC name of tert-butyl N-[2-[(6-methoxy-3-pyridinyl)-naphthalen-1-ylsulfonylamino]ethyl]-N-(2-phenylmethoxyethyl)carbamate (CID 90803836) is tert-butyl N-[2-[(6-methoxy-3-pyridinyl)-naphthalen-1-ylsulfonylamino]ethyl]-N-(2-phenylmethoxyethyl)carbamate.

What is the SMILES notation for tert-butyl N-[2-[(6-methoxy-3-pyridinyl)-naphthalen-1-ylsulfonylamino]ethyl]-N-(2-phenylmethoxyethyl)carbamate?

The canonical SMILES for tert-butyl N-[2-[(6-methoxy-3-pyridinyl)-naphthalen-1-ylsulfonylamino]ethyl]-N-(2-phenylmethoxyethyl)carbamate is COc1ccc(N(CCN(CCOCc2ccccc2)C(=O)OC(C)(C)C)S(=O)(=O)c2cccc3ccccc23)cn1.

What is the InChIKey of tert-butyl N-[2-[(6-methoxy-3-pyridinyl)-naphthalen-1-ylsulfonylamino]ethyl]-N-(2-phenylmethoxyethyl)carbamate?

The InChIKey is ANVXAWHDNWHHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O6S/c1-32(2,3)41-31(36)34(21-22-40-24-25-11-6-5-7-12-25)19-20-35(27-17-18-30(39-4)33-23-27)42(37,38)29-16-10-14-26-13-8-9-15-28(26)29/h5-18,23H,19-22,24H2,1-4H3.

What are the key properties of tert-butyl N-[2-[(6-methoxy-3-pyridinyl)-naphthalen-1-ylsulfonylamino]ethyl]-N-(2-phenylmethoxyethyl)carbamate?

tert-butyl N-[2-[(6-methoxy-3-pyridinyl)-naphthalen-1-ylsulfonylamino]ethyl]-N-(2-phenylmethoxyethyl)carbamate has a molecular weight of 591.73 g/mol, XLogP of 5.89, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(6-methoxy-3-pyridinyl)-naphthalen-1-ylsulfonylamino]ethyl]-N-(2-phenylmethoxyethyl)carbamate is sourced from PubChem (CID 90803836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).