(E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]-6-oxohexoxy]-4-oxobut-2-enoic acid

C28H44N2O11 — CID 18730719

IUPAC(E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]-6-oxohexoxy]-4-oxobut-2-enoic acid
SMILESCCCCN(CCNC(=O)CCCCCOC(=O)/C=C/C(=O)O)CCOC(=O)CCCCCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C28H44N2O11/c1-2-3-17-30(18-16-29-23(31)10-6-4-8-20-39-27(37)14-12-24(32)33)19-22-41-26(36)11-7-5-9-21-40-28(38)15-13-25(34)35/h12-15H,2-11,16-22H2,1H3,(H,29,31)(H,32,33)(H,34,35)/b14-12+,15-13+
InChIKeyZDWSLDNJADGPIQ-QUMQEAAQSA-N
MW584.66 g/mol
LogP2.24
Rot. Bonds25

About (E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]-6-oxohexoxy]-4-oxobut-2-enoic acid

(E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]-6-oxohexoxy]-4-oxobut-2-enoic acid (PubChem CID 18730719) has the molecular formula C28H44N2O11 and a molecular weight of 584.66 g/mol. Its IUPAC name is (E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]-6-oxohexoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]-6-oxohexoxy]-4-oxobut-2-enoic acid
PubChem CID18730719
Molecular FormulaC28H44N2O11
Molecular Weight584.66 g/mol
Exact Mass584.29
IUPAC Name(E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]-6-oxohexoxy]-4-oxobut-2-enoic acid
SMILESCCCCN(CCNC(=O)CCCCCOC(=O)/C=C/C(=O)O)CCOC(=O)CCCCCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C28H44N2O11/c1-2-3-17-30(18-16-29-23(31)10-6-4-8-20-39-27(37)14-12-24(32)33)19-22-41-26(36)11-7-5-9-21-40-28(38)15-13-25(34)35/h12-15H,2-11,16-22H2,1H3,(H,29,31)(H,32,33)(H,34,35)/b14-12+,15-13+
InChIKeyZDWSLDNJADGPIQ-QUMQEAAQSA-N
XLogP2.24
TPSA185.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.66
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]-6-oxohexoxy]-4-oxobut-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]-6-oxohexoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]-6-oxohexoxy]-4-oxobut-2-enoic acid (CID 18730719) is (E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]-6-oxohexoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]-6-oxohexoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]-6-oxohexoxy]-4-oxobut-2-enoic acid is CCCCN(CCNC(=O)CCCCCOC(=O)/C=C/C(=O)O)CCOC(=O)CCCCCOC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]-6-oxohexoxy]-4-oxobut-2-enoic acid?
The InChIKey is ZDWSLDNJADGPIQ-QUMQEAAQSA-N. The full InChI is InChI=1S/C28H44N2O11/c1-2-3-17-30(18-16-29-23(31)10-6-4-8-20-39-27(37)14-12-24(32)33)19-22-41-26(36)11-7-5-9-21-40-28(38)15-13-25(34)35/h12-15H,2-11,16-22H2,1H3,(H,29,31)(H,32,33)(H,34,35)/b14-12+,15-13+.
What are the key properties of (E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]-6-oxohexoxy]-4-oxobut-2-enoic acid?
(E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]-6-oxohexoxy]-4-oxobut-2-enoic acid has a molecular weight of 584.66 g/mol, XLogP of 2.24, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[6-[2-[butyl-[2-[6-[(E)-3-carboxyprop-2-enoyl]oxyhexanoyloxy]ethyl]amino]ethylamino]-6-oxohexoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18730719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).