2-[[1-carboxy-5-[11-[2-[1-(carboxymethyl)imidazol-2-yl]ethylamino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid

C30H50N6O10 — CID 67144064

IUPAC2-[[1-carboxy-5-[11-[2-[1-(carboxymethyl)imidazol-2-yl]ethylamino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NC(CCCCNC(=O)CCCCCCCCCCNCCc1nccn1CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C30H50N6O10/c37-25(33-17-10-8-11-22(28(42)43)34-30(46)35-23(29(44)45)13-14-26(38)39)12-7-5-3-1-2-4-6-9-16-31-18-15-24-32-19-20-36(24)21-27(40)41/h19-20,22-23,31H,1-18,21H2,(H,33,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H2,34,35,46)
InChIKeyFTYXEIYFVQJUIN-UHFFFAOYSA-N
MW654.76 g/mol
LogP1.97
Rot. Bonds28

About 2-[[1-carboxy-5-[11-[2-[1-(carboxymethyl)imidazol-2-yl]ethylamino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-5-[11-[2-[1-(carboxymethyl)imidazol-2-yl]ethylamino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 67144064) has the molecular formula C30H50N6O10 and a molecular weight of 654.76 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[11-[2-[1-(carboxymethyl)imidazol-2-yl]ethylamino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-carboxy-5-[11-[2-[1-(carboxymethyl)imidazol-2-yl]ethylamino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID67144064
Molecular FormulaC30H50N6O10
Molecular Weight654.76 g/mol
Exact Mass654.36
IUPAC Name2-[[1-carboxy-5-[11-[2-[1-(carboxymethyl)imidazol-2-yl]ethylamino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NC(CCCCNC(=O)CCCCCCCCCCNCCc1nccn1CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C30H50N6O10/c37-25(33-17-10-8-11-22(28(42)43)34-30(46)35-23(29(44)45)13-14-26(38)39)12-7-5-3-1-2-4-6-9-16-31-18-15-24-32-19-20-36(24)21-27(40)41/h19-20,22-23,31H,1-18,21H2,(H,33,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H2,34,35,46)
InChIKeyFTYXEIYFVQJUIN-UHFFFAOYSA-N
XLogP1.97
TPSA249.28 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.76
LogP ≤ 51.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-5-[11-[2-[1-(carboxymethyl)imidazol-2-yl]ethylamino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[1-carboxy-5-[11-[2-[1-(carboxymethyl)imidazol-2-yl]ethylamino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 67144064) is 2-[[1-carboxy-5-[11-[2-[1-(carboxymethyl)imidazol-2-yl]ethylamino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[1-carboxy-5-[11-[2-[1-(carboxymethyl)imidazol-2-yl]ethylamino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[1-carboxy-5-[11-[2-[1-(carboxymethyl)imidazol-2-yl]ethylamino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)NC(CCCCNC(=O)CCCCCCCCCCNCCc1nccn1CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-5-[11-[2-[1-(carboxymethyl)imidazol-2-yl]ethylamino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is FTYXEIYFVQJUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N6O10/c37-25(33-17-10-8-11-22(28(42)43)34-30(46)35-23(29(44)45)13-14-26(38)39)12-7-5-3-1-2-4-6-9-16-31-18-15-24-32-19-20-36(24)21-27(40)41/h19-20,22-23,31H,1-18,21H2,(H,33,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H2,34,35,46).
What are the key properties of 2-[[1-carboxy-5-[11-[2-[1-(carboxymethyl)imidazol-2-yl]ethylamino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid?
2-[[1-carboxy-5-[11-[2-[1-(carboxymethyl)imidazol-2-yl]ethylamino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 654.76 g/mol, XLogP of 1.97, 28 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-5-[11-[2-[1-(carboxymethyl)imidazol-2-yl]ethylamino]undecanoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 67144064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).