9H-fluoren-9-ylmethyl (3S)-6-[[amino-[[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]methylidene]amino]-3-[[(2R)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]hexanoate

C42H54N4O8S — CID 58560250

About 9H-fluoren-9-ylmethyl (3S)-6-[[amino-[[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]methylidene]amino]-3-[[(2R)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]hexanoate

9H-fluoren-9-ylmethyl (3S)-6-[[amino-[[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]methylidene]amino]-3-[[(2R)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]hexanoate (PubChem CID 58560250) has the molecular formula C42H54N4O8S and a molecular weight of 774.98 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (3S)-6-[[amino-[[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]methylidene]amino]-3-[[(2R)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]hexanoate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl (3S)-6-[[amino-[[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]methylidene]amino]-3-[[(2R)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]hexanoate
• PubChem CID: 58560250
• Molecular Formula: C42H54N4O8S
• Molecular Weight: 774.98 g/mol
• Exact Mass: 774.37
• IUPAC Name: 9H-fluoren-9-ylmethyl (3S)-6-[[amino-[[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]methylidene]amino]-3-[[(2R)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]hexanoate
• SMILES: C=CC[C@@H](NC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c(OC(C)(C)C)c(C)c1C)CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC
• InChI: InChI=1S/C42H54N4O8S/c1-10-16-35(40(49)52-9)45-39(48)29(23-36(47)53-24-34-32-20-13-11-18-30(32)31-19-12-14-21-33(31)34)17-15-22-44-41(43)46-55(50,51)38-27(4)25(2)37(26(3)28(38)5)54-42(6,7)8/h10-14,18-21,29,34-35H,1,15-17,22-24H2,2-9H3,(H,45,48)(H3,43,44,46)/t29-,35+/m0/s1
• InChIKey: CIWJNWCDWOGZIN-WHMAPKLYSA-N
• XLogP: 6.07
• TPSA: 175.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.98
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (3S)-6-[[amino-[[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]methylidene]amino]-3-[[(2R)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]hexanoate?

The IUPAC name of 9H-fluoren-9-ylmethyl (3S)-6-[[amino-[[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]methylidene]amino]-3-[[(2R)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]hexanoate (CID 58560250) is 9H-fluoren-9-ylmethyl (3S)-6-[[amino-[[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]methylidene]amino]-3-[[(2R)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]hexanoate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl (3S)-6-[[amino-[[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]methylidene]amino]-3-[[(2R)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]hexanoate?

The canonical SMILES for 9H-fluoren-9-ylmethyl (3S)-6-[[amino-[[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]methylidene]amino]-3-[[(2R)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]hexanoate is C=CC[C@@H](NC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c(OC(C)(C)C)c(C)c1C)CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC.

What is the InChIKey of 9H-fluoren-9-ylmethyl (3S)-6-[[amino-[[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]methylidene]amino]-3-[[(2R)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]hexanoate?

The InChIKey is CIWJNWCDWOGZIN-WHMAPKLYSA-N. The full InChI is InChI=1S/C42H54N4O8S/c1-10-16-35(40(49)52-9)45-39(48)29(23-36(47)53-24-34-32-20-13-11-18-30(32)31-19-12-14-21-33(31)34)17-15-22-44-41(43)46-55(50,51)38-27(4)25(2)37(26(3)28(38)5)54-42(6,7)8/h10-14,18-21,29,34-35H,1,15-17,22-24H2,2-9H3,(H,45,48)(H3,43,44,46)/t29-,35+/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl (3S)-6-[[amino-[[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]methylidene]amino]-3-[[(2R)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]hexanoate?

9H-fluoren-9-ylmethyl (3S)-6-[[amino-[[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]methylidene]amino]-3-[[(2R)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]hexanoate has a molecular weight of 774.98 g/mol, XLogP of 6.07, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl (3S)-6-[[amino-[[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]methylidene]amino]-3-[[(2R)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]hexanoate is sourced from PubChem (CID 58560250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).