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

C27H49N3O4 — CID 90783784

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

ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[1-(2-methylpropyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 90783784) has the molecular formula C27H49N3O4 and a molecular weight of 479.71 g/mol. Its IUPAC name is ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[1-(2-methylpropyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

• Compound Name: ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[1-(2-methylpropyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• PubChem CID: 90783784
• Molecular Formula: C27H49N3O4
• Molecular Weight: 479.71 g/mol
• Exact Mass: 479.37
• IUPAC Name: ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[1-(2-methylpropyl)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)C1CCCCN1CC(C)C)C(C)(C)C
• InChI: InChI=1S/C27H49N3O4/c1-11-34-26(33)20(6)16-22(19(4)5)29(10)25(32)23(27(7,8)9)28-24(31)21-14-12-13-15-30(21)17-18(2)3/h16,18-19,21-23H,11-15,17H2,1-10H3,(H,28,31)/t21?,22-,23-/m1/s1
• InChIKey: LZNCLRYPRSTHCE-XMCWYHTOSA-N
• XLogP: 4.02
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.71
LogP ≤ 5	4.02
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-[[1-(2-methylpropyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The IUPAC name of ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[1-(2-methylpropyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 90783784) is ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[1-(2-methylpropyl)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-[[1-(2-methylpropyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The canonical SMILES for ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[1-(2-methylpropyl)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)C1CCCCN1CC(C)C)C(C)(C)C.

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

The InChIKey is LZNCLRYPRSTHCE-XMCWYHTOSA-N. The full InChI is InChI=1S/C27H49N3O4/c1-11-34-26(33)20(6)16-22(19(4)5)29(10)25(32)23(27(7,8)9)28-24(31)21-14-12-13-15-30(21)17-18(2)3/h16,18-19,21-23H,11-15,17H2,1-10H3,(H,28,31)/t21?,22-,23-/m1/s1.

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

ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[1-(2-methylpropyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 479.71 g/mol, XLogP of 4.02, 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-[[1-(2-methylpropyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 90783784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).