tert-butyl N-[1-[[N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide

C22H44IN5O2 — CID 109413132

About tert-butyl N-[1-[[N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide

tert-butyl N-[1-[[N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide (PubChem CID 109413132) has the molecular formula C22H44IN5O2 and a molecular weight of 537.53 g/mol. Its IUPAC name is tert-butyl N-[1-[[N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
• PubChem CID: 109413132
• Molecular Formula: C22H44IN5O2
• Molecular Weight: 537.53 g/mol
• Exact Mass: 537.25
• IUPAC Name: tert-butyl N-[1-[[N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
• SMILES: C/N=C(/NCC1CCN(C2CC2)C1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I
• InChI: InChI=1S/C22H43N5O2.HI/c1-16(2)19(25-21(28)29-22(3,4)5)11-12-26(7)20(23-6)24-14-17-10-13-27(15-17)18-8-9-18;/h16-19H,8-15H2,1-7H3,(H,23,24)(H,25,28);1H
• InChIKey: QWWQNTHYAVHYOG-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[1-[[N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide (CID 109413132) is tert-butyl N-[1-[[N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[1-[[N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[1-[[N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide is C/N=C(/NCC1CCN(C2CC2)C1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I.

What is the InChIKey of tert-butyl N-[1-[[N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?

The InChIKey is QWWQNTHYAVHYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5O2.HI/c1-16(2)19(25-21(28)29-22(3,4)5)11-12-26(7)20(23-6)24-14-17-10-13-27(15-17)18-8-9-18;/h16-19H,8-15H2,1-7H3,(H,23,24)(H,25,28);1H.

What are the key properties of tert-butyl N-[1-[[N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?

tert-butyl N-[1-[[N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide has a molecular weight of 537.53 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 109413132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).