tert-butyl (3S,5R)-3-[[2-[[5-fluoro-2-(4-methoxybutylamino)-3-methylcyclohexa-1,5-dien-1-yl]amino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate

C33H54FN5O7 — CID 143914284

About tert-butyl (3S,5R)-3-[[2-[[5-fluoro-2-(4-methoxybutylamino)-3-methylcyclohexa-1,5-dien-1-yl]amino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate

tert-butyl (3S,5R)-3-[[2-[[5-fluoro-2-(4-methoxybutylamino)-3-methylcyclohexa-1,5-dien-1-yl]amino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (PubChem CID 143914284) has the molecular formula C33H54FN5O7 and a molecular weight of 651.82 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[2-[[5-fluoro-2-(4-methoxybutylamino)-3-methylcyclohexa-1,5-dien-1-yl]amino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,5R)-3-[[2-[[5-fluoro-2-(4-methoxybutylamino)-3-methylcyclohexa-1,5-dien-1-yl]amino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
• PubChem CID: 143914284
• Molecular Formula: C33H54FN5O7
• Molecular Weight: 651.82 g/mol
• Exact Mass: 651.40
• IUPAC Name: tert-butyl (3S,5R)-3-[[2-[[5-fluoro-2-(4-methoxybutylamino)-3-methylcyclohexa-1,5-dien-1-yl]amino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
• SMILES: COCCCCNC1=C(NC(=O)C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)N3CCOCC3)CN(C(=O)OC(C)(C)C)C2)C=C(F)CC1C
• InChI: InChI=1S/C33H54FN5O7/c1-22(2)19-39(31(42)29(40)36-27-18-25(34)16-23(3)28(27)35-10-8-9-13-44-7)26-17-24(30(41)37-11-14-45-15-12-37)20-38(21-26)32(43)46-33(4,5)6/h18,22-24,26,35H,8-17,19-21H2,1-7H3,(H,36,40)/t23?,24-,26+/m1/s1
• InChIKey: IKNXPOJZZVGPEK-NUJYYHISSA-N
• XLogP: 3.19
• TPSA: 129.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.82
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-[[2-[[5-fluoro-2-(4-methoxybutylamino)-3-methylcyclohexa-1,5-dien-1-yl]amino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,5R)-3-[[2-[[5-fluoro-2-(4-methoxybutylamino)-3-methylcyclohexa-1,5-dien-1-yl]amino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (CID 143914284) is tert-butyl (3S,5R)-3-[[2-[[5-fluoro-2-(4-methoxybutylamino)-3-methylcyclohexa-1,5-dien-1-yl]amino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,5R)-3-[[2-[[5-fluoro-2-(4-methoxybutylamino)-3-methylcyclohexa-1,5-dien-1-yl]amino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,5R)-3-[[2-[[5-fluoro-2-(4-methoxybutylamino)-3-methylcyclohexa-1,5-dien-1-yl]amino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is COCCCCNC1=C(NC(=O)C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)N3CCOCC3)CN(C(=O)OC(C)(C)C)C2)C=C(F)CC1C.

What is the InChIKey of tert-butyl (3S,5R)-3-[[2-[[5-fluoro-2-(4-methoxybutylamino)-3-methylcyclohexa-1,5-dien-1-yl]amino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

The InChIKey is IKNXPOJZZVGPEK-NUJYYHISSA-N. The full InChI is InChI=1S/C33H54FN5O7/c1-22(2)19-39(31(42)29(40)36-27-18-25(34)16-23(3)28(27)35-10-8-9-13-44-7)26-17-24(30(41)37-11-14-45-15-12-37)20-38(21-26)32(43)46-33(4,5)6/h18,22-24,26,35H,8-17,19-21H2,1-7H3,(H,36,40)/t23?,24-,26+/m1/s1.

What are the key properties of tert-butyl (3S,5R)-3-[[2-[[5-fluoro-2-(4-methoxybutylamino)-3-methylcyclohexa-1,5-dien-1-yl]amino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

tert-butyl (3S,5R)-3-[[2-[[5-fluoro-2-(4-methoxybutylamino)-3-methylcyclohexa-1,5-dien-1-yl]amino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate has a molecular weight of 651.82 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,5R)-3-[[2-[[5-fluoro-2-(4-methoxybutylamino)-3-methylcyclohexa-1,5-dien-1-yl]amino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 143914284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).