ethyl (4S)-4-[[(2S)-2-[[(2R,5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C25H45N3O4 — CID 91418283

About ethyl (4S)-4-[[(2S)-2-[[(2R,5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (4S)-4-[[(2S)-2-[[(2R,5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 91418283) has the molecular formula C25H45N3O4 and a molecular weight of 451.65 g/mol. Its IUPAC name is ethyl (4S)-4-[[(2S)-2-[[(2R,5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

• Compound Name: ethyl (4S)-4-[[(2S)-2-[[(2R,5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• PubChem CID: 91418283
• Molecular Formula: C25H45N3O4
• Molecular Weight: 451.65 g/mol
• Exact Mass: 451.34
• IUPAC Name: ethyl (4S)-4-[[(2S)-2-[[(2R,5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-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]1CC[C@@H](CC)CN1C)C(C)C
• InChI: InChI=1S/C25H45N3O4/c1-10-19-12-13-20(27(8)15-19)23(29)26-22(17(5)6)24(30)28(9)21(16(3)4)14-18(7)25(31)32-11-2/h14,16-17,19-22H,10-13,15H2,1-9H3,(H,26,29)/t19-,20-,21-,22+/m1/s1
• InChIKey: UAMMXIGUVIXTOT-YSFYHYPLSA-N
• XLogP: 3.24
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.65
LogP ≤ 5	3.24
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)-2-[[(2R,5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The IUPAC name of ethyl (4S)-4-[[(2S)-2-[[(2R,5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 91418283) is ethyl (4S)-4-[[(2S)-2-[[(2R,5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

What is the SMILES notation for ethyl (4S)-4-[[(2S)-2-[[(2R,5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The canonical SMILES for ethyl (4S)-4-[[(2S)-2-[[(2R,5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-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]1CC[C@@H](CC)CN1C)C(C)C.

What is the InChIKey of ethyl (4S)-4-[[(2S)-2-[[(2R,5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The InChIKey is UAMMXIGUVIXTOT-YSFYHYPLSA-N. The full InChI is InChI=1S/C25H45N3O4/c1-10-19-12-13-20(27(8)15-19)23(29)26-22(17(5)6)24(30)28(9)21(16(3)4)14-18(7)25(31)32-11-2/h14,16-17,19-22H,10-13,15H2,1-9H3,(H,26,29)/t19-,20-,21-,22+/m1/s1.

What are the key properties of ethyl (4S)-4-[[(2S)-2-[[(2R,5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

ethyl (4S)-4-[[(2S)-2-[[(2R,5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 451.65 g/mol, XLogP of 3.24, 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)-2-[[(2R,5R)-5-ethyl-1-methylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 91418283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).