1-[(2R)-1-[3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidin-1-yl]-1-oxopropan-2-yl]-1-methylguanidine

C26H38FN5O6S — CID 158668283

About 1-[(2R)-1-[3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidin-1-yl]-1-oxopropan-2-yl]-1-methylguanidine

1-[(2R)-1-[3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidin-1-yl]-1-oxopropan-2-yl]-1-methylguanidine (PubChem CID 158668283) has the molecular formula C26H38FN5O6S and a molecular weight of 567.68 g/mol. Its IUPAC name is 1-[(2R)-1-[3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidin-1-yl]-1-oxopropan-2-yl]-1-methylguanidine.

Molecular Properties

• Compound Name: 1-[(2R)-1-[3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidin-1-yl]-1-oxopropan-2-yl]-1-methylguanidine
• PubChem CID: 158668283
• Molecular Formula: C26H38FN5O6S
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.25
• IUPAC Name: 1-[(2R)-1-[3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidin-1-yl]-1-oxopropan-2-yl]-1-methylguanidine
• SMILES: [H]/N=C(\N)N(C)[C@H](C)C(=O)N1C(=O)CN(CCCCCS(=O)(=O)C[C@H](C)c2ccc(F)c(OCC3CC3)c2)C1=O
• InChI: InChI=1S/C26H38FN5O6S/c1-17(20-9-10-21(27)22(13-20)38-15-19-7-8-19)16-39(36,37)12-6-4-5-11-31-14-23(33)32(26(31)35)24(34)18(2)30(3)25(28)29/h9-10,13,17-19H,4-8,11-12,14-16H2,1-3H3,(H3,28,29)/t17-,18+/m0/s1
• InChIKey: XIGASPQCRGTQAJ-ZWKOTPCHSA-N
• XLogP: 2.31
• TPSA: 154.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', '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 1-[(2R)-1-[3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidin-1-yl]-1-oxopropan-2-yl]-1-methylguanidine?

The IUPAC name of 1-[(2R)-1-[3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidin-1-yl]-1-oxopropan-2-yl]-1-methylguanidine (CID 158668283) is 1-[(2R)-1-[3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidin-1-yl]-1-oxopropan-2-yl]-1-methylguanidine.

What is the SMILES notation for 1-[(2R)-1-[3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidin-1-yl]-1-oxopropan-2-yl]-1-methylguanidine?

The canonical SMILES for 1-[(2R)-1-[3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidin-1-yl]-1-oxopropan-2-yl]-1-methylguanidine is [H]/N=C(\N)N(C)[C@H](C)C(=O)N1C(=O)CN(CCCCCS(=O)(=O)C[C@H](C)c2ccc(F)c(OCC3CC3)c2)C1=O.

What is the InChIKey of 1-[(2R)-1-[3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidin-1-yl]-1-oxopropan-2-yl]-1-methylguanidine?

The InChIKey is XIGASPQCRGTQAJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H38FN5O6S/c1-17(20-9-10-21(27)22(13-20)38-15-19-7-8-19)16-39(36,37)12-6-4-5-11-31-14-23(33)32(26(31)35)24(34)18(2)30(3)25(28)29/h9-10,13,17-19H,4-8,11-12,14-16H2,1-3H3,(H3,28,29)/t17-,18+/m0/s1.

What are the key properties of 1-[(2R)-1-[3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidin-1-yl]-1-oxopropan-2-yl]-1-methylguanidine?

1-[(2R)-1-[3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidin-1-yl]-1-oxopropan-2-yl]-1-methylguanidine has a molecular weight of 567.68 g/mol, XLogP of 2.31, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-1-[3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidin-1-yl]-1-oxopropan-2-yl]-1-methylguanidine is sourced from PubChem (CID 158668283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).