tert-butyl N-[[2-(benzylamino)-5-[ethyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C32H47N5O6 — CID 172717774

About tert-butyl N-[[2-(benzylamino)-5-[ethyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[2-(benzylamino)-5-[ethyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 172717774) has the molecular formula C32H47N5O6 and a molecular weight of 597.76 g/mol. Its IUPAC name is tert-butyl N-[[2-(benzylamino)-5-[ethyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-(benzylamino)-5-[ethyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 172717774
• Molecular Formula: C32H47N5O6
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.35
• IUPAC Name: tert-butyl N-[[2-(benzylamino)-5-[ethyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)N(CC)c1ccc(NCc2ccccc2)c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C32H47N5O6/c1-11-36(26(33)35-27(38)41-30(2,3)4)24-17-18-25(34-20-22-15-13-12-14-16-22)23(19-24)21-37(28(39)42-31(5,6)7)29(40)43-32(8,9)10/h12-19,34H,11,20-21H2,1-10H3,(H2,33,35,38)
• InChIKey: GCDYFTSAIGWLPO-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 133.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[[2-(benzylamino)-5-[ethyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[[2-(benzylamino)-5-[ethyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 172717774) is tert-butyl N-[[2-(benzylamino)-5-[ethyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-(benzylamino)-5-[ethyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-(benzylamino)-5-[ethyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N(CC)c1ccc(NCc2ccccc2)c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[[2-(benzylamino)-5-[ethyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is GCDYFTSAIGWLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O6/c1-11-36(26(33)35-27(38)41-30(2,3)4)24-17-18-25(34-20-22-15-13-12-14-16-22)23(19-24)21-37(28(39)42-31(5,6)7)29(40)43-32(8,9)10/h12-19,34H,11,20-21H2,1-10H3,(H2,33,35,38).

What are the key properties of tert-butyl N-[[2-(benzylamino)-5-[ethyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[[2-(benzylamino)-5-[ethyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 597.76 g/mol, XLogP of 7.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-(benzylamino)-5-[ethyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 172717774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).