(2R)-5-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid

C27H36N4O7S — CID 84819295

About (2R)-5-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid

(2R)-5-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 84819295) has the molecular formula C27H36N4O7S and a molecular weight of 560.67 g/mol. Its IUPAC name is (2R)-5-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid
• PubChem CID: 84819295
• Molecular Formula: C27H36N4O7S
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.23
• IUPAC Name: (2R)-5-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid
• SMILES: Cc1c(C)c(S(=O)(=O)NN/C=N/CCC[C@@H](NC(=O)OCc2ccccc2)C(=O)O)c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C27H36N4O7S/c1-17-18(2)24(19(3)21-14-27(4,5)38-23(17)21)39(35,36)31-29-16-28-13-9-12-22(25(32)33)30-26(34)37-15-20-10-7-6-8-11-20/h6-8,10-11,16,22,31H,9,12-15H2,1-5H3,(H,28,29)(H,30,34)(H,32,33)/t22-/m1/s1
• InChIKey: QBJYPUWFKJOFTN-JOCHJYFZSA-N
• XLogP: 3.30
• TPSA: 155.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	3.30
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid?

The IUPAC name of (2R)-5-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 84819295) is (2R)-5-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid.

What is the SMILES notation for (2R)-5-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid?

The canonical SMILES for (2R)-5-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid is Cc1c(C)c(S(=O)(=O)NN/C=N/CCC[C@@H](NC(=O)OCc2ccccc2)C(=O)O)c(C)c2c1OC(C)(C)C2.

What is the InChIKey of (2R)-5-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid?

The InChIKey is QBJYPUWFKJOFTN-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H36N4O7S/c1-17-18(2)24(19(3)21-14-27(4,5)38-23(17)21)39(35,36)31-29-16-28-13-9-12-22(25(32)33)30-26(34)37-15-20-10-7-6-8-11-20/h6-8,10-11,16,22,31H,9,12-15H2,1-5H3,(H,28,29)(H,30,34)(H,32,33)/t22-/m1/s1.

What are the key properties of (2R)-5-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid?

(2R)-5-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 560.67 g/mol, XLogP of 3.30, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 84819295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).