5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine

C33H49N5O7S — CID 53396252

About 5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine

5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine (PubChem CID 53396252) has the molecular formula C33H49N5O7S and a molecular weight of 659.85 g/mol. Its IUPAC name is 5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine.

Molecular Properties

• Compound Name: 5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine
• PubChem CID: 53396252
• Molecular Formula: C33H49N5O7S
• Molecular Weight: 659.85 g/mol
• Exact Mass: 659.34
• IUPAC Name: 5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC(NC(=O)OCc2ccccc2)C(=O)O)c(C)c2c1OC(C)(C)C2.NC1CCCCC1
• InChI: InChI=1S/C27H36N4O7S.C6H13N/c1-16-17(2)23(18(3)20-14-27(4,5)38-22(16)20)39(35,36)31-25(28)29-13-9-12-21(24(32)33)30-26(34)37-15-19-10-7-6-8-11-19;7-6-4-2-1-3-5-6/h6-8,10-11,21H,9,12-15H2,1-5H3,(H,30,34)(H,32,33)(H3,28,29,31);6H,1-5,7H2
• InChIKey: VDQHDVIYBBISOZ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 195.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.85
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	5
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'}

Frequently Asked Questions

What is the IUPAC name of 5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine?

The IUPAC name of 5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine (CID 53396252) is 5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine.

What is the SMILES notation for 5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine?

The canonical SMILES for 5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCCC(NC(=O)OCc2ccccc2)C(=O)O)c(C)c2c1OC(C)(C)C2.NC1CCCCC1.

What is the InChIKey of 5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine?

The InChIKey is VDQHDVIYBBISOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O7S.C6H13N/c1-16-17(2)23(18(3)20-14-27(4,5)38-22(16)20)39(35,36)31-25(28)29-13-9-12-21(24(32)33)30-26(34)37-15-19-10-7-6-8-11-19;7-6-4-2-1-3-5-6/h6-8,10-11,21H,9,12-15H2,1-5H3,(H,30,34)(H,32,33)(H3,28,29,31);6H,1-5,7H2.

What are the key properties of 5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine?

5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine has a molecular weight of 659.85 g/mol, XLogP of 4.36, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine is sourced from PubChem (CID 53396252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).