tert-butyl N-[N'-[2-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C29H41N7O6 — CID 58702476

About tert-butyl N-[N'-[2-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[2-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 58702476) has the molecular formula C29H41N7O6 and a molecular weight of 583.69 g/mol. Its IUPAC name is tert-butyl N-[N'-[2-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N'-[2-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• PubChem CID: 58702476
• Molecular Formula: C29H41N7O6
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.31
• IUPAC Name: tert-butyl N-[N'-[2-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• SMILES: CC(C)Nc1nccc(N(CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)c2ccc3c(c2)CCO3)n1
• InChI: InChI=1S/C29H41N7O6/c1-18(2)32-24-30-13-11-22(33-24)36(23(37)20-9-10-21-19(17-20)12-16-40-21)15-14-31-25(34-26(38)41-28(3,4)5)35-27(39)42-29(6,7)8/h9-11,13,17-18H,12,14-16H2,1-8H3,(H,30,32,33)(H2,31,34,35,38,39)
• InChIKey: IFEVRNRYHLTKDH-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 156.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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'-[2-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N'-[2-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 58702476) is tert-butyl N-[N'-[2-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[N'-[2-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[N'-[2-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)Nc1nccc(N(CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)c2ccc3c(c2)CCO3)n1.

What is the InChIKey of tert-butyl N-[N'-[2-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The InChIKey is IFEVRNRYHLTKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O6/c1-18(2)32-24-30-13-11-22(33-24)36(23(37)20-9-10-21-19(17-20)12-16-40-21)15-14-31-25(34-26(38)41-28(3,4)5)35-27(39)42-29(6,7)8/h9-11,13,17-18H,12,14-16H2,1-8H3,(H,30,32,33)(H2,31,34,35,38,39).

What are the key properties of tert-butyl N-[N'-[2-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

tert-butyl N-[N'-[2-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 583.69 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N'-[2-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 58702476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).