(E)-4-[[2-[[(4E)-3,3-dimethyl-2-(methylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;ethane;propane

C30H55N3O4 — CID 144873749

About (E)-4-[[2-[[(4E)-3,3-dimethyl-2-(methylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;ethane;propane

(E)-4-[[2-[[(4E)-3,3-dimethyl-2-(methylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;ethane;propane (PubChem CID 144873749) has the molecular formula C30H55N3O4 and a molecular weight of 521.79 g/mol. Its IUPAC name is (E)-4-[[2-[[(4E)-3,3-dimethyl-2-(methylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;ethane;propane.

Molecular Properties

• Compound Name: (E)-4-[[2-[[(4E)-3,3-dimethyl-2-(methylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;ethane;propane
• PubChem CID: 144873749
• Molecular Formula: C30H55N3O4
• Molecular Weight: 521.79 g/mol
• Exact Mass: 521.42
• IUPAC Name: (E)-4-[[2-[[(4E)-3,3-dimethyl-2-(methylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;ethane;propane
• SMILES: C=C/C=C(\C=C/C)C(C)(C)C(NC)C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C.CC.CCC
• InChI: InChI=1S/C25H41N3O4.C3H8.C2H6/c1-11-13-18(14-12-2)25(7,8)19(26-9)21(29)27-20(24(4,5)6)22(30)28(10)16-15-17(3)23(31)32;1-3-2;1-2/h11-15,19-20,26H,1,16H2,2-10H3,(H,27,29)(H,31,32);3H2,1-2H3;1-2H3/b14-12-,17-15+,18-13+
• InChIKey: JPSZWMKDRDPPER-OCZWIFFQSA-N
• XLogP: 5.75
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.79
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-[[(4E)-3,3-dimethyl-2-(methylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;ethane;propane?

The IUPAC name of (E)-4-[[2-[[(4E)-3,3-dimethyl-2-(methylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;ethane;propane (CID 144873749) is (E)-4-[[2-[[(4E)-3,3-dimethyl-2-(methylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;ethane;propane.

What is the SMILES notation for (E)-4-[[2-[[(4E)-3,3-dimethyl-2-(methylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;ethane;propane?

The canonical SMILES for (E)-4-[[2-[[(4E)-3,3-dimethyl-2-(methylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;ethane;propane is C=C/C=C(\C=C/C)C(C)(C)C(NC)C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C.CC.CCC.

What is the InChIKey of (E)-4-[[2-[[(4E)-3,3-dimethyl-2-(methylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;ethane;propane?

The InChIKey is JPSZWMKDRDPPER-OCZWIFFQSA-N. The full InChI is InChI=1S/C25H41N3O4.C3H8.C2H6/c1-11-13-18(14-12-2)25(7,8)19(26-9)21(29)27-20(24(4,5)6)22(30)28(10)16-15-17(3)23(31)32;1-3-2;1-2/h11-15,19-20,26H,1,16H2,2-10H3,(H,27,29)(H,31,32);3H2,1-2H3;1-2H3/b14-12-,17-15+,18-13+;;.

What are the key properties of (E)-4-[[2-[[(4E)-3,3-dimethyl-2-(methylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;ethane;propane?

(E)-4-[[2-[[(4E)-3,3-dimethyl-2-(methylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;ethane;propane has a molecular weight of 521.79 g/mol, XLogP of 5.75, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[2-[[(4E)-3,3-dimethyl-2-(methylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;ethane;propane is sourced from PubChem (CID 144873749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).