2-[(4S)-5-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]-1-nitroguanidine

C27H38N6O6S — CID 10579040

About 2-[(4S)-5-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]-1-nitroguanidine

2-[(4S)-5-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]-1-nitroguanidine (PubChem CID 10579040) has the molecular formula C27H38N6O6S and a molecular weight of 574.70 g/mol. Its IUPAC name is 2-[(4S)-5-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]-1-nitroguanidine.

Molecular Properties

• Compound Name: 2-[(4S)-5-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]-1-nitroguanidine
• PubChem CID: 10579040
• Molecular Formula: C27H38N6O6S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.26
• IUPAC Name: 2-[(4S)-5-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]-1-nitroguanidine
• SMILES: CC(C)(c1ccccc1)c1cccc(S(=O)(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)N2CCCC[C@@H]2CO)c1
• InChI: InChI=1S/C27H38N6O6S/c1-27(2,20-10-4-3-5-11-20)21-12-8-14-23(18-21)40(38,39)31-24(15-9-16-29-26(28)30-33(36)37)25(35)32-17-7-6-13-22(32)19-34/h3-5,8,10-12,14,18,22,24,31,34H,6-7,9,13,15-17,19H2,1-2H3,(H3,28,29,30)/t22-,24+/m1/s1
• InChIKey: QILLAMMAFRLJJA-VWNXMTODSA-N
• XLogP: 1.91
• TPSA: 180.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-5-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]-1-nitroguanidine?

The IUPAC name of 2-[(4S)-5-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]-1-nitroguanidine (CID 10579040) is 2-[(4S)-5-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]-1-nitroguanidine.

What is the SMILES notation for 2-[(4S)-5-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]-1-nitroguanidine?

The canonical SMILES for 2-[(4S)-5-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]-1-nitroguanidine is CC(C)(c1ccccc1)c1cccc(S(=O)(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)N2CCCC[C@@H]2CO)c1.

What is the InChIKey of 2-[(4S)-5-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]-1-nitroguanidine?

The InChIKey is QILLAMMAFRLJJA-VWNXMTODSA-N. The full InChI is InChI=1S/C27H38N6O6S/c1-27(2,20-10-4-3-5-11-20)21-12-8-14-23(18-21)40(38,39)31-24(15-9-16-29-26(28)30-33(36)37)25(35)32-17-7-6-13-22(32)19-34/h3-5,8,10-12,14,18,22,24,31,34H,6-7,9,13,15-17,19H2,1-2H3,(H3,28,29,30)/t22-,24+/m1/s1.

What are the key properties of 2-[(4S)-5-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]-1-nitroguanidine?

2-[(4S)-5-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]-1-nitroguanidine has a molecular weight of 574.70 g/mol, XLogP of 1.91, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-5-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]-1-nitroguanidine is sourced from PubChem (CID 10579040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).