methyl (2S)-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate

C35H42N4O7S — CID 122173529

About methyl (2S)-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate

methyl (2S)-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate (PubChem CID 122173529) has the molecular formula C35H42N4O7S and a molecular weight of 662.81 g/mol. Its IUPAC name is methyl (2S)-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
• PubChem CID: 122173529
• Molecular Formula: C35H42N4O7S
• Molecular Weight: 662.81 g/mol
• Exact Mass: 662.28
• IUPAC Name: methyl (2S)-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
• SMILES: COC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)OC(C)(C)C2)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C35H42N4O7S/c1-20-21(2)31(22(3)30-27(20)18-35(4,5)46-30)47(42,43)39-33(36)37-17-11-16-29(32(40)44-6)38-34(41)45-19-28-25-14-9-7-12-23(25)24-13-8-10-15-26(24)28/h7-10,12-15,28-29H,11,16-19H2,1-6H3,(H,38,41)(H3,36,37,39)/t29-/m0/s1
• InChIKey: AJHUUBFUSQKGKT-LJAQVGFWSA-N
• XLogP: 4.78
• TPSA: 158.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.81
LogP ≤ 5	4.78
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'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate?

The IUPAC name of methyl (2S)-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate (CID 122173529) is methyl (2S)-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate.

What is the SMILES notation for methyl (2S)-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate?

The canonical SMILES for methyl (2S)-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate is COC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)OC(C)(C)C2)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of methyl (2S)-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate?

The InChIKey is AJHUUBFUSQKGKT-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H42N4O7S/c1-20-21(2)31(22(3)30-27(20)18-35(4,5)46-30)47(42,43)39-33(36)37-17-11-16-29(32(40)44-6)38-34(41)45-19-28-25-14-9-7-12-23(25)24-13-8-10-15-26(24)28/h7-10,12-15,28-29H,11,16-19H2,1-6H3,(H,38,41)(H3,36,37,39)/t29-/m0/s1.

What are the key properties of methyl (2S)-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate?

methyl (2S)-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate has a molecular weight of 662.81 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-5-[[amino-[(2,2,4,5,7-pentamethyl-3H-1-benzofuran-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 122173529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).