(2S)-2-[5-[(5-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid

C17H23IN4O6 — CID 155883783

IUPAC(2S)-2-[5-[(5-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1cncc(I)c1)C(=O)O
InChIInChI=1S/C17H23IN4O6/c18-12-8-11(9-19-10-12)15(25)20-6-2-1-3-7-21-17(28)22-13(16(26)27)4-5-14(23)24/h8-10,13H,1-7H2,(H,20,25)(H,23,24)(H,26,27)(H2,21,22,28)/t13-/m0/s1
InChIKeyHFIHMGANUNMANC-ZDUSSCGKSA-N
MW506.30 g/mol
LogP1.20
Rot. Bonds12

About (2S)-2-[5-[(5-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid

(2S)-2-[5-[(5-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid (PubChem CID 155883783) has the molecular formula C17H23IN4O6 and a molecular weight of 506.30 g/mol. Its IUPAC name is (2S)-2-[5-[(5-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[5-[(5-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
PubChem CID155883783
Molecular FormulaC17H23IN4O6
Molecular Weight506.30 g/mol
Exact Mass506.07
IUPAC Name(2S)-2-[5-[(5-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1cncc(I)c1)C(=O)O
InChIInChI=1S/C17H23IN4O6/c18-12-8-11(9-19-10-12)15(25)20-6-2-1-3-7-21-17(28)22-13(16(26)27)4-5-14(23)24/h8-10,13H,1-7H2,(H,20,25)(H,23,24)(H,26,27)(H2,21,22,28)/t13-/m0/s1
InChIKeyHFIHMGANUNMANC-ZDUSSCGKSA-N
XLogP1.20
TPSA157.72 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.30
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[5-[(5-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[(5-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[5-[(5-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid (CID 155883783) is (2S)-2-[5-[(5-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[5-[(5-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[5-[(5-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1cncc(I)c1)C(=O)O.
What is the InChIKey of (2S)-2-[5-[(5-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid?
The InChIKey is HFIHMGANUNMANC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23IN4O6/c18-12-8-11(9-19-10-12)15(25)20-6-2-1-3-7-21-17(28)22-13(16(26)27)4-5-14(23)24/h8-10,13H,1-7H2,(H,20,25)(H,23,24)(H,26,27)(H2,21,22,28)/t13-/m0/s1.
What are the key properties of (2S)-2-[5-[(5-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid?
(2S)-2-[5-[(5-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid has a molecular weight of 506.30 g/mol, XLogP of 1.20, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[(5-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 155883783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).