ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C28H51N3O4 — CID 91473747

About ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 91473747) has the molecular formula C28H51N3O4 and a molecular weight of 493.73 g/mol. Its IUPAC name is ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

• Compound Name: ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• PubChem CID: 91473747
• Molecular Formula: C28H51N3O4
• Molecular Weight: 493.73 g/mol
• Exact Mass: 493.39
• IUPAC Name: ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• SMILES: CCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C(C)C)C(C)(C)C
• InChI: InChI=1S/C28H51N3O4/c1-12-35-27(34)20(6)17-23(19(4)5)30(11)26(33)24(28(8,9)10)29-25(32)22-15-13-14-16-31(22)21(7)18(2)3/h17-19,21-24H,12-16H2,1-11H3,(H,29,32)/t21?,22-,23-,24-/m1/s1
• InChIKey: ZHHMOKQLENEOAM-WKVWHISVSA-N
• XLogP: 4.41
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.73
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The IUPAC name of ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 91473747) is ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

What is the SMILES notation for ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The canonical SMILES for ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C(C)C)C(C)(C)C.

What is the InChIKey of ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The InChIKey is ZHHMOKQLENEOAM-WKVWHISVSA-N. The full InChI is InChI=1S/C28H51N3O4/c1-12-35-27(34)20(6)17-23(19(4)5)30(11)26(33)24(28(8,9)10)29-25(32)22-15-13-14-16-31(22)21(7)18(2)3/h17-19,21-24H,12-16H2,1-11H3,(H,29,32)/t21?,22-,23-,24-/m1/s1.

What are the key properties of ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 493.73 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 91473747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).