Ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate

C₃₃H₃₇N₃O₄ — CID 171344343

About Ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate

Ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate (PubChem CID 171344343) has the molecular formula C₃₃H₃₇N₃O₄ and a molecular weight of 539.68 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate.

Molecular Properties

• Compound Name: Ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate
• PubChem CID: 171344343
• Molecular Formula: C₃₃H₃₇N₃O₄
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.28
• IUPAC Name: ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate
• SMILES: CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C\c1ccc(N(C)C)cc1
• InChI: InChI=1S/C33H37N3O4/c1-4-40-32(38)22-18-28(23-26-11-7-5-8-12-26)34-33(39)30(24-27-13-9-6-10-14-27)35-31(37)21-17-25-15-19-29(20-16-25)36(2)3/h5-22,28,30H,4,23-24H2,1-3H3,(H,34,39)(H,35,37)/b21-17-,22-18+/t28-,30+/m1/s1
• InChIKey: JWPLKCWYGMPRGX-NMBJHOKLSA-N
• XLogP: 4.34
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate?

The IUPAC name of Ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate (CID 171344343) is ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate.

What is the SMILES notation for Ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate?

The canonical SMILES for Ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate is CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C\c1ccc(N(C)C)cc1.

What is the InChIKey of Ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate?

The InChIKey is JWPLKCWYGMPRGX-NMBJHOKLSA-N. The full InChI is InChI=1S/C33H37N3O4/c1-4-40-32(38)22-18-28(23-26-11-7-5-8-12-26)34-33(39)30(24-27-13-9-6-10-14-27)35-31(37)21-17-25-15-19-29(20-16-25)36(2)3/h5-22,28,30H,4,23-24H2,1-3H3,(H,34,39)(H,35,37)/b21-17-,22-18+/t28-,30+/m1/s1.

What are the key properties of Ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate?

Ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate has a molecular weight of 539.68 g/mol, XLogP of 4.34, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate is sourced from PubChem (CID 171344343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171344343 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.