5-[[4-(4,4-dimethyl-2,6-dioxocyclohexylidene)-6-methylheptyl]-[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid

C51H67N3O9 — CID 161287845

About 5-[[4-(4,4-dimethyl-2,6-dioxocyclohexylidene)-6-methylheptyl]-[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid

5-[[4-(4,4-dimethyl-2,6-dioxocyclohexylidene)-6-methylheptyl]-[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid (PubChem CID 161287845) has the molecular formula C51H67N3O9 and a molecular weight of 866.11 g/mol. Its IUPAC name is 5-[[4-(4,4-dimethyl-2,6-dioxocyclohexylidene)-6-methylheptyl]-[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-(4,4-dimethyl-2,6-dioxocyclohexylidene)-6-methylheptyl]-[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
• PubChem CID: 161287845
• Molecular Formula: C51H67N3O9
• Molecular Weight: 866.11 g/mol
• Exact Mass: 865.49
• IUPAC Name: 5-[[4-(4,4-dimethyl-2,6-dioxocyclohexylidene)-6-methylheptyl]-[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
• SMILES: CC(C)CC(CCCN(CC/N=C(\CC(C)C)C1=C(O)CC(C)(C)CC1=O)C(=O)C(CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)=C1C(=O)CC(C)(C)CC1=O
• InChI: InChI=1S/C51H67N3O9/c1-31(2)24-33(46-41(55)26-50(5,6)27-42(46)56)14-13-22-54(23-21-52-40(25-32(3)4)47-43(57)28-51(7,8)29-44(47)58)48(61)39(19-20-45(59)60)53-49(62)63-30-38-36-17-11-9-15-34(36)35-16-10-12-18-37(35)38/h9-12,15-18,31-32,38-39,57H,13-14,19-30H2,1-8H3,(H,53,62)(H,59,60)/b52-40+
• InChIKey: WJVYNUMQOZGZKG-XPZUOBEZSA-N
• XLogP: 9.36
• TPSA: 179.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.11
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4,4-dimethyl-2,6-dioxocyclohexylidene)-6-methylheptyl]-[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?

The IUPAC name of 5-[[4-(4,4-dimethyl-2,6-dioxocyclohexylidene)-6-methylheptyl]-[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid (CID 161287845) is 5-[[4-(4,4-dimethyl-2,6-dioxocyclohexylidene)-6-methylheptyl]-[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid.

What is the SMILES notation for 5-[[4-(4,4-dimethyl-2,6-dioxocyclohexylidene)-6-methylheptyl]-[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?

The canonical SMILES for 5-[[4-(4,4-dimethyl-2,6-dioxocyclohexylidene)-6-methylheptyl]-[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid is CC(C)CC(CCCN(CC/N=C(\CC(C)C)C1=C(O)CC(C)(C)CC1=O)C(=O)C(CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)=C1C(=O)CC(C)(C)CC1=O.

What is the InChIKey of 5-[[4-(4,4-dimethyl-2,6-dioxocyclohexylidene)-6-methylheptyl]-[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?

The InChIKey is WJVYNUMQOZGZKG-XPZUOBEZSA-N. The full InChI is InChI=1S/C51H67N3O9/c1-31(2)24-33(46-41(55)26-50(5,6)27-42(46)56)14-13-22-54(23-21-52-40(25-32(3)4)47-43(57)28-51(7,8)29-44(47)58)48(61)39(19-20-45(59)60)53-49(62)63-30-38-36-17-11-9-15-34(36)35-16-10-12-18-37(35)38/h9-12,15-18,31-32,38-39,57H,13-14,19-30H2,1-8H3,(H,53,62)(H,59,60)/b52-40+.

What are the key properties of 5-[[4-(4,4-dimethyl-2,6-dioxocyclohexylidene)-6-methylheptyl]-[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid?

5-[[4-(4,4-dimethyl-2,6-dioxocyclohexylidene)-6-methylheptyl]-[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid has a molecular weight of 866.11 g/mol, XLogP of 9.36, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4,4-dimethyl-2,6-dioxocyclohexylidene)-6-methylheptyl]-[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid is sourced from PubChem (CID 161287845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).