2-[(4S)-5-oxo-5-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-4-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]pentyl]guanidine

C32H46N4O7S2 — CID 175954967

About 2-[(4S)-5-oxo-5-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-4-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]pentyl]guanidine

2-[(4S)-5-oxo-5-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-4-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]pentyl]guanidine (PubChem CID 175954967) has the molecular formula C32H46N4O7S2 and a molecular weight of 662.88 g/mol. Its IUPAC name is 2-[(4S)-5-oxo-5-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-4-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]pentyl]guanidine.

Molecular Properties

• Compound Name: 2-[(4S)-5-oxo-5-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-4-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]pentyl]guanidine
• PubChem CID: 175954967
• Molecular Formula: C32H46N4O7S2
• Molecular Weight: 662.88 g/mol
• Exact Mass: 662.28
• IUPAC Name: 2-[(4S)-5-oxo-5-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-4-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]pentyl]guanidine
• SMILES: Cc1c(C)c(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)S(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C32H46N4O7S2/c1-16-18(3)27(20(5)22-14-31(7,8)42-25(16)22)44(38,39)29(37)24(12-11-13-35-30(33)34)36-45(40,41)28-19(4)17(2)26-23(21(28)6)15-32(9,10)43-26/h24,36H,11-15H2,1-10H3,(H4,33,34,35)/t24-/m0/s1
• InChIKey: ABOFXPIXAXVICE-DEOSSOPVSA-N
• XLogP: 3.67
• TPSA: 180.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.88
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-5-oxo-5-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-4-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]pentyl]guanidine?

The IUPAC name of 2-[(4S)-5-oxo-5-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-4-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]pentyl]guanidine (CID 175954967) is 2-[(4S)-5-oxo-5-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-4-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]pentyl]guanidine.

What is the SMILES notation for 2-[(4S)-5-oxo-5-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-4-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]pentyl]guanidine?

The canonical SMILES for 2-[(4S)-5-oxo-5-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-4-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]pentyl]guanidine is Cc1c(C)c(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)S(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)c(C)c2c1OC(C)(C)C2.

What is the InChIKey of 2-[(4S)-5-oxo-5-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-4-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]pentyl]guanidine?

The InChIKey is ABOFXPIXAXVICE-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H46N4O7S2/c1-16-18(3)27(20(5)22-14-31(7,8)42-25(16)22)44(38,39)29(37)24(12-11-13-35-30(33)34)36-45(40,41)28-19(4)17(2)26-23(21(28)6)15-32(9,10)43-26/h24,36H,11-15H2,1-10H3,(H4,33,34,35)/t24-/m0/s1.

What are the key properties of 2-[(4S)-5-oxo-5-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-4-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]pentyl]guanidine?

2-[(4S)-5-oxo-5-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-4-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]pentyl]guanidine has a molecular weight of 662.88 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-5-oxo-5-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]-4-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]pentyl]guanidine is sourced from PubChem (CID 175954967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).