(2S)-5-(diaminomethylideneamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoic acid

C13H19N5O5 — CID 69126420

IUPAC(2S)-5-(diaminomethylideneamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C13H19N5O5/c14-13(15)16-6-1-2-8(12(22)23)17-9(19)5-7-18-10(20)3-4-11(18)21/h3-4,8H,1-2,5-7H2,(H,17,19)(H,22,23)(H4,14,15,16)/t8-/m0/s1
InChIKeyZGJYJYCHZURZTC-QMMMGPOBSA-N
MW325.33 g/mol
LogP-2.08
Rot. Bonds9

About (2S)-5-(diaminomethylideneamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoic acid (PubChem CID 69126420) has the molecular formula C13H19N5O5 and a molecular weight of 325.33 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoic acid
PubChem CID69126420
Molecular FormulaC13H19N5O5
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C13H19N5O5/c14-13(15)16-6-1-2-8(12(22)23)17-9(19)5-7-18-10(20)3-4-11(18)21/h3-4,8H,1-2,5-7H2,(H,17,19)(H,22,23)(H4,14,15,16)/t8-/m0/s1
InChIKeyZGJYJYCHZURZTC-QMMMGPOBSA-N
XLogP-2.08
TPSA168.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 5-2.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-5-(diaminomethylideneamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoic 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)-5-(diaminomethylideneamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoic acid (CID 69126420) is (2S)-5-(diaminomethylideneamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoic acid?
The InChIKey is ZGJYJYCHZURZTC-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H19N5O5/c14-13(15)16-6-1-2-8(12(22)23)17-9(19)5-7-18-10(20)3-4-11(18)21/h3-4,8H,1-2,5-7H2,(H,17,19)(H,22,23)(H4,14,15,16)/t8-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoic acid has a molecular weight of 325.33 g/mol, XLogP of -2.08, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 69126420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).