tert-butyl N-(4-aminobutyl)-N-[4-[4-[(4-methylphenyl)sulfonylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate

C29H52N4O6S — CID 59235831

About tert-butyl N-(4-aminobutyl)-N-[4-[4-[(4-methylphenyl)sulfonylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate

tert-butyl N-(4-aminobutyl)-N-[4-[4-[(4-methylphenyl)sulfonylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate (PubChem CID 59235831) has the molecular formula C29H52N4O6S and a molecular weight of 584.82 g/mol. Its IUPAC name is tert-butyl N-(4-aminobutyl)-N-[4-[4-[(4-methylphenyl)sulfonylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(4-aminobutyl)-N-[4-[4-[(4-methylphenyl)sulfonylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate
• PubChem CID: 59235831
• Molecular Formula: C29H52N4O6S
• Molecular Weight: 584.82 g/mol
• Exact Mass: 584.36
• IUPAC Name: tert-butyl N-(4-aminobutyl)-N-[4-[4-[(4-methylphenyl)sulfonylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)NCCCCN(CCCCN(CCCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C29H52N4O6S/c1-24-14-16-25(17-15-24)40(36,37)31-19-9-11-21-33(27(35)39-29(5,6)7)23-13-12-22-32(20-10-8-18-30)26(34)38-28(2,3)4/h14-17,31H,8-13,18-23,30H2,1-7H3
• InChIKey: IREQATWWNPILCD-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 131.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.82
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
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-(4-aminobutyl)-N-[4-[4-[(4-methylphenyl)sulfonylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate?

The IUPAC name of tert-butyl N-(4-aminobutyl)-N-[4-[4-[(4-methylphenyl)sulfonylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate (CID 59235831) is tert-butyl N-(4-aminobutyl)-N-[4-[4-[(4-methylphenyl)sulfonylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate.

What is the SMILES notation for tert-butyl N-(4-aminobutyl)-N-[4-[4-[(4-methylphenyl)sulfonylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate?

The canonical SMILES for tert-butyl N-(4-aminobutyl)-N-[4-[4-[(4-methylphenyl)sulfonylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate is Cc1ccc(S(=O)(=O)NCCCCN(CCCCN(CCCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-(4-aminobutyl)-N-[4-[4-[(4-methylphenyl)sulfonylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate?

The InChIKey is IREQATWWNPILCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N4O6S/c1-24-14-16-25(17-15-24)40(36,37)31-19-9-11-21-33(27(35)39-29(5,6)7)23-13-12-22-32(20-10-8-18-30)26(34)38-28(2,3)4/h14-17,31H,8-13,18-23,30H2,1-7H3.

What are the key properties of tert-butyl N-(4-aminobutyl)-N-[4-[4-[(4-methylphenyl)sulfonylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate?

tert-butyl N-(4-aminobutyl)-N-[4-[4-[(4-methylphenyl)sulfonylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate has a molecular weight of 584.82 g/mol, XLogP of 5.05, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(4-aminobutyl)-N-[4-[4-[(4-methylphenyl)sulfonylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate is sourced from PubChem (CID 59235831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).