tert-butyl 3-[[(3S)-2-methylidene-3-phenylsulfanylbutanoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate

C30H45N3O5S — CID 163737444

About tert-butyl 3-[[(3S)-2-methylidene-3-phenylsulfanylbutanoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate

tert-butyl 3-[[(3S)-2-methylidene-3-phenylsulfanylbutanoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (PubChem CID 163737444) has the molecular formula C30H45N3O5S and a molecular weight of 559.77 g/mol. Its IUPAC name is tert-butyl 3-[[(3S)-2-methylidene-3-phenylsulfanylbutanoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(3S)-2-methylidene-3-phenylsulfanylbutanoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
• PubChem CID: 163737444
• Molecular Formula: C30H45N3O5S
• Molecular Weight: 559.77 g/mol
• Exact Mass: 559.31
• IUPAC Name: tert-butyl 3-[[(3S)-2-methylidene-3-phenylsulfanylbutanoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
• SMILES: C=C(C(=O)N(CC(C)C)C1CC(C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1)[C@H](C)Sc1ccccc1
• InChI: InChI=1S/C30H45N3O5S/c1-21(2)18-33(27(34)22(3)23(4)39-26-11-9-8-10-12-26)25-17-24(28(35)31-13-15-37-16-14-31)19-32(20-25)29(36)38-30(5,6)7/h8-12,21,23-25H,3,13-20H2,1-2,4-7H3/t23-,24?,25?/m0/s1
• InChIKey: LEVXSLDILNNGON-KAVZGVEFSA-N
• XLogP: 4.69
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.77
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(3S)-2-methylidene-3-phenylsulfanylbutanoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[(3S)-2-methylidene-3-phenylsulfanylbutanoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (CID 163737444) is tert-butyl 3-[[(3S)-2-methylidene-3-phenylsulfanylbutanoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(3S)-2-methylidene-3-phenylsulfanylbutanoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[(3S)-2-methylidene-3-phenylsulfanylbutanoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is C=C(C(=O)N(CC(C)C)C1CC(C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1)[C@H](C)Sc1ccccc1.

What is the InChIKey of tert-butyl 3-[[(3S)-2-methylidene-3-phenylsulfanylbutanoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

The InChIKey is LEVXSLDILNNGON-KAVZGVEFSA-N. The full InChI is InChI=1S/C30H45N3O5S/c1-21(2)18-33(27(34)22(3)23(4)39-26-11-9-8-10-12-26)25-17-24(28(35)31-13-15-37-16-14-31)19-32(20-25)29(36)38-30(5,6)7/h8-12,21,23-25H,3,13-20H2,1-2,4-7H3/t23-,24?,25?/m0/s1.

What are the key properties of tert-butyl 3-[[(3S)-2-methylidene-3-phenylsulfanylbutanoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

tert-butyl 3-[[(3S)-2-methylidene-3-phenylsulfanylbutanoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate has a molecular weight of 559.77 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(3S)-2-methylidene-3-phenylsulfanylbutanoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 163737444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).