(E)-4-[butyl-[2-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethyl]amino]-4-oxobut-2-enoic acid

C26H36N2O12 — CID 18730711

About (E)-4-[butyl-[2-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethyl]amino]-4-oxobut-2-enoic acid

(E)-4-[butyl-[2-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 18730711) has the molecular formula C26H36N2O12 and a molecular weight of 568.58 g/mol. Its IUPAC name is (E)-4-[butyl-[2-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[butyl-[2-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethyl]amino]-4-oxobut-2-enoic acid
• PubChem CID: 18730711
• Molecular Formula: C26H36N2O12
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.23
• IUPAC Name: (E)-4-[butyl-[2-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethyl]amino]-4-oxobut-2-enoic acid
• SMILES: CCCCN(CCN(CCOC(=O)/C=C/C(=O)O)C(=O)CCCCCOC(=O)/C=C/C(=O)O)C(=O)/C=C/C(=O)O
• InChI: InChI=1S/C26H36N2O12/c1-2-3-14-27(21(30)8-9-22(31)32)15-16-28(17-19-40-26(38)13-11-24(35)36)20(29)7-5-4-6-18-39-25(37)12-10-23(33)34/h8-13H,2-7,14-19H2,1H3,(H,31,32)(H,33,34)(H,35,36)/b9-8+,12-10+,13-11+
• InChIKey: SFAGGEKIWACIOH-YIDQAKLOSA-N
• XLogP: 1.01
• TPSA: 205.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[butyl-[2-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethyl]amino]-4-oxobut-2-enoic acid?

The IUPAC name of (E)-4-[butyl-[2-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethyl]amino]-4-oxobut-2-enoic acid (CID 18730711) is (E)-4-[butyl-[2-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethyl]amino]-4-oxobut-2-enoic acid.

What is the SMILES notation for (E)-4-[butyl-[2-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethyl]amino]-4-oxobut-2-enoic acid?

The canonical SMILES for (E)-4-[butyl-[2-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethyl]amino]-4-oxobut-2-enoic acid is CCCCN(CCN(CCOC(=O)/C=C/C(=O)O)C(=O)CCCCCOC(=O)/C=C/C(=O)O)C(=O)/C=C/C(=O)O.

What is the InChIKey of (E)-4-[butyl-[2-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethyl]amino]-4-oxobut-2-enoic acid?

The InChIKey is SFAGGEKIWACIOH-YIDQAKLOSA-N. The full InChI is InChI=1S/C26H36N2O12/c1-2-3-14-27(21(30)8-9-22(31)32)15-16-28(17-19-40-26(38)13-11-24(35)36)20(29)7-5-4-6-18-39-25(37)12-10-23(33)34/h8-13H,2-7,14-19H2,1H3,(H,31,32)(H,33,34)(H,35,36)/b9-8+,12-10+,13-11+.

What are the key properties of (E)-4-[butyl-[2-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethyl]amino]-4-oxobut-2-enoic acid?

(E)-4-[butyl-[2-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 568.58 g/mol, XLogP of 1.01, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[butyl-[2-[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyl]amino]ethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18730711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).