ethyl (E)-4-[[(2S)-2-[[(Z,2S)-4-ethenylsulfanyl-3,3-dimethyl-2-(methylamino)hex-4-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate

C25H43N3O4S — CID 142877330

About ethyl (E)-4-[[(2S)-2-[[(Z,2S)-4-ethenylsulfanyl-3,3-dimethyl-2-(methylamino)hex-4-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate

ethyl (E)-4-[[(2S)-2-[[(Z,2S)-4-ethenylsulfanyl-3,3-dimethyl-2-(methylamino)hex-4-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate (PubChem CID 142877330) has the molecular formula C25H43N3O4S and a molecular weight of 481.70 g/mol. Its IUPAC name is ethyl (E)-4-[[(2S)-2-[[(Z,2S)-4-ethenylsulfanyl-3,3-dimethyl-2-(methylamino)hex-4-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-4-[[(2S)-2-[[(Z,2S)-4-ethenylsulfanyl-3,3-dimethyl-2-(methylamino)hex-4-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate
• PubChem CID: 142877330
• Molecular Formula: C25H43N3O4S
• Molecular Weight: 481.70 g/mol
• Exact Mass: 481.30
• IUPAC Name: ethyl (E)-4-[[(2S)-2-[[(Z,2S)-4-ethenylsulfanyl-3,3-dimethyl-2-(methylamino)hex-4-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate
• SMILES: C=CS/C(=C\C)C(C)(C)[C@H](NC)C(=O)N[C@H](C(=O)N(C)C/C=C(\C)C(=O)OCC)C(C)(C)C
• InChI: InChI=1S/C25H43N3O4S/c1-12-18(33-14-3)25(8,9)19(26-10)21(29)27-20(24(5,6)7)22(30)28(11)16-15-17(4)23(31)32-13-2/h12,14-15,19-20,26H,3,13,16H2,1-2,4-11H3,(H,27,29)/b17-15+,18-12-/t19-,20-/m1/s1
• InChIKey: SVABIWBNXKTGCT-SIPVDMBVSA-N
• XLogP: 3.88
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.70
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
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 ethyl (E)-4-[[(2S)-2-[[(Z,2S)-4-ethenylsulfanyl-3,3-dimethyl-2-(methylamino)hex-4-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate?

The IUPAC name of ethyl (E)-4-[[(2S)-2-[[(Z,2S)-4-ethenylsulfanyl-3,3-dimethyl-2-(methylamino)hex-4-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate (CID 142877330) is ethyl (E)-4-[[(2S)-2-[[(Z,2S)-4-ethenylsulfanyl-3,3-dimethyl-2-(methylamino)hex-4-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate.

What is the SMILES notation for ethyl (E)-4-[[(2S)-2-[[(Z,2S)-4-ethenylsulfanyl-3,3-dimethyl-2-(methylamino)hex-4-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate?

The canonical SMILES for ethyl (E)-4-[[(2S)-2-[[(Z,2S)-4-ethenylsulfanyl-3,3-dimethyl-2-(methylamino)hex-4-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate is C=CS/C(=C\C)C(C)(C)[C@H](NC)C(=O)N[C@H](C(=O)N(C)C/C=C(\C)C(=O)OCC)C(C)(C)C.

What is the InChIKey of ethyl (E)-4-[[(2S)-2-[[(Z,2S)-4-ethenylsulfanyl-3,3-dimethyl-2-(methylamino)hex-4-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate?

The InChIKey is SVABIWBNXKTGCT-SIPVDMBVSA-N. The full InChI is InChI=1S/C25H43N3O4S/c1-12-18(33-14-3)25(8,9)19(26-10)21(29)27-20(24(5,6)7)22(30)28(11)16-15-17(4)23(31)32-13-2/h12,14-15,19-20,26H,3,13,16H2,1-2,4-11H3,(H,27,29)/b17-15+,18-12-/t19-,20-/m1/s1.

What are the key properties of ethyl (E)-4-[[(2S)-2-[[(Z,2S)-4-ethenylsulfanyl-3,3-dimethyl-2-(methylamino)hex-4-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate?

ethyl (E)-4-[[(2S)-2-[[(Z,2S)-4-ethenylsulfanyl-3,3-dimethyl-2-(methylamino)hex-4-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate has a molecular weight of 481.70 g/mol, XLogP of 3.88, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-[[(2S)-2-[[(Z,2S)-4-ethenylsulfanyl-3,3-dimethyl-2-(methylamino)hex-4-enoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate is sourced from PubChem (CID 142877330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).