ethyl (E)-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylpentanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-methylhex-2-enoate

C34H54N4O5 — CID 142877284

About ethyl (E)-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylpentanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-methylhex-2-enoate

ethyl (E)-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylpentanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-methylhex-2-enoate (PubChem CID 142877284) has the molecular formula C34H54N4O5 and a molecular weight of 598.83 g/mol. Its IUPAC name is ethyl (E)-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylpentanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-methylhex-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylpentanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-methylhex-2-enoate
• PubChem CID: 142877284
• Molecular Formula: C34H54N4O5
• Molecular Weight: 598.83 g/mol
• Exact Mass: 598.41
• IUPAC Name: ethyl (E)-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylpentanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-methylhex-2-enoate
• SMILES: CCOC(=O)/C=C/C(NC(=O)/C(C)=C/CN(C)C(=O)C(NC(=O)[C@@H](NC)C(C)(CC)c1ccccc1)C(C)(C)C)C(C)C
• InChI: InChI=1S/C34H54N4O5/c1-12-34(9,25-17-15-14-16-18-25)28(35-10)31(41)37-29(33(6,7)8)32(42)38(11)22-21-24(5)30(40)36-26(23(3)4)19-20-27(39)43-13-2/h14-21,23,26,28-29,35H,12-13,22H2,1-11H3,(H,36,40)(H,37,41)/b20-19+,24-21+/t26?,28-,29?,34?/m1/s1
• InChIKey: WFHYMUNSGHJPOQ-MWMJYMBISA-N
• XLogP: 4.14
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.83
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
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-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylpentanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-methylhex-2-enoate?

The IUPAC name of ethyl (E)-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylpentanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-methylhex-2-enoate (CID 142877284) is ethyl (E)-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylpentanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-methylhex-2-enoate.

What is the SMILES notation for ethyl (E)-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylpentanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-methylhex-2-enoate?

The canonical SMILES for ethyl (E)-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylpentanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-methylhex-2-enoate is CCOC(=O)/C=C/C(NC(=O)/C(C)=C/CN(C)C(=O)C(NC(=O)[C@@H](NC)C(C)(CC)c1ccccc1)C(C)(C)C)C(C)C.

What is the InChIKey of ethyl (E)-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylpentanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-methylhex-2-enoate?

The InChIKey is WFHYMUNSGHJPOQ-MWMJYMBISA-N. The full InChI is InChI=1S/C34H54N4O5/c1-12-34(9,25-17-15-14-16-18-25)28(35-10)31(41)37-29(33(6,7)8)32(42)38(11)22-21-24(5)30(40)36-26(23(3)4)19-20-27(39)43-13-2/h14-21,23,26,28-29,35H,12-13,22H2,1-11H3,(H,36,40)(H,37,41)/b20-19+,24-21+/t26?,28-,29?,34?/m1/s1.

What are the key properties of ethyl (E)-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylpentanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-methylhex-2-enoate?

ethyl (E)-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylpentanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-methylhex-2-enoate has a molecular weight of 598.83 g/mol, XLogP of 4.14, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylpentanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-5-methylhex-2-enoate is sourced from PubChem (CID 142877284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).