(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C11H22N6O4 — CID 5496531

IUPAC(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C11H22N6O4/c1-6(16-8(18)5-12)9(19)17-7(10(20)21)3-2-4-15-11(13)14/h6-7H,2-5,12H2,1H3,(H,16,18)(H,17,19)(H,20,21)(H4,13,14,15)/t6-,7-/m0/s1
InChIKeyPUUYVMYCMIWHFE-BQBZGAKWSA-N
MW302.34 g/mol
LogP-2.93
Rot. Bonds9

About (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 5496531) has the molecular formula C11H22N6O4 and a molecular weight of 302.34 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID5496531
Molecular FormulaC11H22N6O4
Molecular Weight302.34 g/mol
Exact Mass302.17
IUPAC Name(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESC[C@H](NC(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C11H22N6O4/c1-6(16-8(18)5-12)9(19)17-7(10(20)21)3-2-4-15-11(13)14/h6-7H,2-5,12H2,1H3,(H,16,18)(H,17,19)(H,20,21)(H4,13,14,15)/t6-,7-/m0/s1
InChIKeyPUUYVMYCMIWHFE-BQBZGAKWSA-N
XLogP-2.93
TPSA185.92 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.34
LogP ≤ 5-2.93
H-Bond Donors ≤ 56
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'}

Analyze (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-(diaminomethylideneamino)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)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 5496531) is (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is C[C@H](NC(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is PUUYVMYCMIWHFE-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H22N6O4/c1-6(16-8(18)5-12)9(19)17-7(10(20)21)3-2-4-15-11(13)14/h6-7H,2-5,12H2,1H3,(H,16,18)(H,17,19)(H,20,21)(H4,13,14,15)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 302.34 g/mol, XLogP of -2.93, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 5496531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).