tert-butyl N-[3-[3-[(7-chloroquinolin-4-yl)amino]propyl-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate

C44H64Cl2N8O4 — CID 118890347

About tert-butyl N-[3-[3-[(7-chloroquinolin-4-yl)amino]propyl-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate

tert-butyl N-[3-[3-[(7-chloroquinolin-4-yl)amino]propyl-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate (PubChem CID 118890347) has the molecular formula C44H64Cl2N8O4 and a molecular weight of 839.95 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[(7-chloroquinolin-4-yl)amino]propyl-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[(7-chloroquinolin-4-yl)amino]propyl-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
• PubChem CID: 118890347
• Molecular Formula: C44H64Cl2N8O4
• Molecular Weight: 839.95 g/mol
• Exact Mass: 838.44
• IUPAC Name: tert-butyl N-[3-[3-[(7-chloroquinolin-4-yl)amino]propyl-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCN(CCCCN(CCCNC(=O)OC(C)(C)C)CCCNc1ccnc2cc(Cl)ccc12)CCCNc1ccnc2cc(Cl)ccc12
• InChI: InChI=1S/C44H64Cl2N8O4/c1-43(2,3)57-41(55)51-21-11-29-53(27-9-19-47-37-17-23-49-39-31-33(45)13-15-35(37)39)25-7-8-26-54(30-12-22-52-42(56)58-44(4,5)6)28-10-20-48-38-18-24-50-40-32-34(46)14-16-36(38)40/h13-18,23-24,31-32H,7-12,19-22,25-30H2,1-6H3,(H,47,49)(H,48,50)(H,51,55)(H,52,56)
• InChIKey: NWSCAIMTCTWPHF-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 132.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.95
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[3-[(7-chloroquinolin-4-yl)amino]propyl-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-[(7-chloroquinolin-4-yl)amino]propyl-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate (CID 118890347) is tert-butyl N-[3-[3-[(7-chloroquinolin-4-yl)amino]propyl-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-[(7-chloroquinolin-4-yl)amino]propyl-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-[(7-chloroquinolin-4-yl)amino]propyl-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCN(CCCCN(CCCNC(=O)OC(C)(C)C)CCCNc1ccnc2cc(Cl)ccc12)CCCNc1ccnc2cc(Cl)ccc12.

What is the InChIKey of tert-butyl N-[3-[3-[(7-chloroquinolin-4-yl)amino]propyl-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate?

The InChIKey is NWSCAIMTCTWPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64Cl2N8O4/c1-43(2,3)57-41(55)51-21-11-29-53(27-9-19-47-37-17-23-49-39-31-33(45)13-15-35(37)39)25-7-8-26-54(30-12-22-52-42(56)58-44(4,5)6)28-10-20-48-38-18-24-50-40-32-34(46)14-16-36(38)40/h13-18,23-24,31-32H,7-12,19-22,25-30H2,1-6H3,(H,47,49)(H,48,50)(H,51,55)(H,52,56).

What are the key properties of tert-butyl N-[3-[3-[(7-chloroquinolin-4-yl)amino]propyl-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate?

tert-butyl N-[3-[3-[(7-chloroquinolin-4-yl)amino]propyl-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate has a molecular weight of 839.95 g/mol, XLogP of 9.61, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[(7-chloroquinolin-4-yl)amino]propyl-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate is sourced from PubChem (CID 118890347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).