(2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid

C17H24N4O6 — CID 130432432

IUPAC(2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1ccccn1)C(=O)O
InChIInChI=1S/C17H24N4O6/c22-14(23)8-7-13(16(25)26)21-17(27)20-11-4-1-3-10-19-15(24)12-6-2-5-9-18-12/h2,5-6,9,13H,1,3-4,7-8,10-11H2,(H,19,24)(H,22,23)(H,25,26)(H2,20,21,27)/t13-/m0/s1
InChIKeyLTWWSCQDJFIJKF-ZDUSSCGKSA-N
MW380.40 g/mol
LogP0.60
Rot. Bonds12

About (2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid

(2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid (PubChem CID 130432432) has the molecular formula C17H24N4O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is (2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid
PubChem CID130432432
Molecular FormulaC17H24N4O6
Molecular Weight380.40 g/mol
Exact Mass380.17
IUPAC Name(2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1ccccn1)C(=O)O
InChIInChI=1S/C17H24N4O6/c22-14(23)8-7-13(16(25)26)21-17(27)20-11-4-1-3-10-19-15(24)12-6-2-5-9-18-12/h2,5-6,9,13H,1,3-4,7-8,10-11H2,(H,19,24)(H,22,23)(H,25,26)(H2,20,21,27)/t13-/m0/s1
InChIKeyLTWWSCQDJFIJKF-ZDUSSCGKSA-N
XLogP0.60
TPSA157.72 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 50.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 (2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid (CID 130432432) is (2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1ccccn1)C(=O)O.
What is the InChIKey of (2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid?
The InChIKey is LTWWSCQDJFIJKF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N4O6/c22-14(23)8-7-13(16(25)26)21-17(27)20-11-4-1-3-10-19-15(24)12-6-2-5-9-18-12/h2,5-6,9,13H,1,3-4,7-8,10-11H2,(H,19,24)(H,22,23)(H,25,26)(H2,20,21,27)/t13-/m0/s1.
What are the key properties of (2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid?
(2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid has a molecular weight of 380.40 g/mol, XLogP of 0.60, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 130432432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).