2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoic acid

C39H49N5O9S — CID 138114152

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoic acid (PubChem CID 138114152) has the molecular formula C39H49N5O9S and a molecular weight of 763.91 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoic acid
• PubChem CID: 138114152
• Molecular Formula: C39H49N5O9S
• Molecular Weight: 763.91 g/mol
• Exact Mass: 763.33
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoic acid
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(=N/CCCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)NNC(=O)OC(C)(C)C)c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C39H49N5O9S/c1-22-23(2)33(24(3)29-20-39(7,8)52-32(22)29)54(49,50)44-35(42-43-37(48)53-38(4,5)6)40-19-13-18-31(34(45)46)41-36(47)51-21-30-27-16-11-9-14-25(27)26-15-10-12-17-28(26)30/h9-12,14-17,30-31H,13,18-21H2,1-8H3,(H,41,47)(H,43,48)(H,45,46)(H2,40,42,44)
• InChIKey: NEAUAPOUIRNJTN-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 193.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.91
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoic acid (CID 138114152) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoic acid is Cc1c(C)c(S(=O)(=O)N/C(=N/CCCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)NNC(=O)OC(C)(C)C)c(C)c2c1OC(C)(C)C2.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoic acid?

The InChIKey is NEAUAPOUIRNJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N5O9S/c1-22-23(2)33(24(3)29-20-39(7,8)52-32(22)29)54(49,50)44-35(42-43-37(48)53-38(4,5)6)40-19-13-18-31(34(45)46)41-36(47)51-21-30-27-16-11-9-14-25(27)26-15-10-12-17-28(26)30/h9-12,14-17,30-31H,13,18-21H2,1-8H3,(H,41,47)(H,43,48)(H,45,46)(H2,40,42,44).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoic acid has a molecular weight of 763.91 g/mol, XLogP of 5.76, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoic acid is sourced from PubChem (CID 138114152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).