tert-butyl N-[N'-[(4-bromophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(3-pyrrolidin-1-ylpropyl)carbamate

C25H39BrN4O4 — CID 11800563

About tert-butyl N-[N'-[(4-bromophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(3-pyrrolidin-1-ylpropyl)carbamate

tert-butyl N-[N'-[(4-bromophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(3-pyrrolidin-1-ylpropyl)carbamate (PubChem CID 11800563) has the molecular formula C25H39BrN4O4 and a molecular weight of 539.52 g/mol. Its IUPAC name is tert-butyl N-[N'-[(4-bromophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(3-pyrrolidin-1-ylpropyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N'-[(4-bromophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(3-pyrrolidin-1-ylpropyl)carbamate
• PubChem CID: 11800563
• Molecular Formula: C25H39BrN4O4
• Molecular Weight: 539.52 g/mol
• Exact Mass: 538.22
• IUPAC Name: tert-butyl N-[N'-[(4-bromophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(3-pyrrolidin-1-ylpropyl)carbamate
• SMILES: CC(C)(C)OC(=O)N/C(=N\Cc1ccc(Br)cc1)N(CCCN1CCCC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H39BrN4O4/c1-24(2,3)33-22(31)28-21(27-18-19-10-12-20(26)13-11-19)30(23(32)34-25(4,5)6)17-9-16-29-14-7-8-15-29/h10-13H,7-9,14-18H2,1-6H3,(H,27,28,31)
• InChIKey: QCDXZJVCJNADGH-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 83.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.52
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[(4-bromophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(3-pyrrolidin-1-ylpropyl)carbamate?

The IUPAC name of tert-butyl N-[N'-[(4-bromophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(3-pyrrolidin-1-ylpropyl)carbamate (CID 11800563) is tert-butyl N-[N'-[(4-bromophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(3-pyrrolidin-1-ylpropyl)carbamate.

What is the SMILES notation for tert-butyl N-[N'-[(4-bromophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(3-pyrrolidin-1-ylpropyl)carbamate?

The canonical SMILES for tert-butyl N-[N'-[(4-bromophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(3-pyrrolidin-1-ylpropyl)carbamate is CC(C)(C)OC(=O)N/C(=N\Cc1ccc(Br)cc1)N(CCCN1CCCC1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[N'-[(4-bromophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(3-pyrrolidin-1-ylpropyl)carbamate?

The InChIKey is QCDXZJVCJNADGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39BrN4O4/c1-24(2,3)33-22(31)28-21(27-18-19-10-12-20(26)13-11-19)30(23(32)34-25(4,5)6)17-9-16-29-14-7-8-15-29/h10-13H,7-9,14-18H2,1-6H3,(H,27,28,31).

What are the key properties of tert-butyl N-[N'-[(4-bromophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(3-pyrrolidin-1-ylpropyl)carbamate?

tert-butyl N-[N'-[(4-bromophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(3-pyrrolidin-1-ylpropyl)carbamate has a molecular weight of 539.52 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N'-[(4-bromophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(3-pyrrolidin-1-ylpropyl)carbamate is sourced from PubChem (CID 11800563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).