tert-butyl N-[N'-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4-pyrrolidin-1-ylbutyl)carbamate

C26H41ClN4O4 — CID 10649329

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

tert-butyl N-[N'-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4-pyrrolidin-1-ylbutyl)carbamate (PubChem CID 10649329) has the molecular formula C26H41ClN4O4 and a molecular weight of 509.09 g/mol. Its IUPAC name is tert-butyl N-[N'-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4-pyrrolidin-1-ylbutyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N'-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4-pyrrolidin-1-ylbutyl)carbamate
• PubChem CID: 10649329
• Molecular Formula: C26H41ClN4O4
• Molecular Weight: 509.09 g/mol
• Exact Mass: 508.28
• IUPAC Name: tert-butyl N-[N'-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4-pyrrolidin-1-ylbutyl)carbamate
• SMILES: CC(C)(C)OC(=O)N/C(=N\Cc1ccc(Cl)cc1)N(CCCCN1CCCC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H41ClN4O4/c1-25(2,3)34-23(32)29-22(28-19-20-11-13-21(27)14-12-20)31(24(33)35-26(4,5)6)18-10-9-17-30-15-7-8-16-30/h11-14H,7-10,15-19H2,1-6H3,(H,28,29,32)
• InChIKey: WKPRIXMMOYQFMM-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 83.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.09
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4-pyrrolidin-1-ylbutyl)carbamate?

The IUPAC name of tert-butyl N-[N'-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4-pyrrolidin-1-ylbutyl)carbamate (CID 10649329) is tert-butyl N-[N'-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4-pyrrolidin-1-ylbutyl)carbamate.

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

The canonical SMILES for tert-butyl N-[N'-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4-pyrrolidin-1-ylbutyl)carbamate is CC(C)(C)OC(=O)N/C(=N\Cc1ccc(Cl)cc1)N(CCCCN1CCCC1)C(=O)OC(C)(C)C.

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

The InChIKey is WKPRIXMMOYQFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41ClN4O4/c1-25(2,3)34-23(32)29-22(28-19-20-11-13-21(27)14-12-20)31(24(33)35-26(4,5)6)18-10-9-17-30-15-7-8-16-30/h11-14H,7-10,15-19H2,1-6H3,(H,28,29,32).

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

tert-butyl N-[N'-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4-pyrrolidin-1-ylbutyl)carbamate has a molecular weight of 509.09 g/mol, XLogP of 5.83, 7 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-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4-pyrrolidin-1-ylbutyl)carbamate is sourced from PubChem (CID 10649329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).