(2S)-2-amino-4-[[5-(diaminomethylcarbamoyl)-1H-pyrrole-2-carbonyl]amino]butanoic acid

C11H18N6O4 — CID 102209970

IUPAC(2S)-2-amino-4-[[5-(diaminomethylcarbamoyl)-1H-pyrrole-2-carbonyl]amino]butanoic acid
SMILESNC(N)NC(=O)c1ccc(C(=O)NCC[C@H](N)C(=O)O)[nH]1
InChIInChI=1S/C11H18N6O4/c12-5(10(20)21)3-4-15-8(18)6-1-2-7(16-6)9(19)17-11(13)14/h1-2,5,11,16H,3-4,12-14H2,(H,15,18)(H,17,19)(H,20,21)/t5-/m0/s1
InChIKeyYPMGAGZCDFMRGU-YFKPBYRVSA-N
MW298.30 g/mol
LogP-2.52
Rot. Bonds7

About (2S)-2-amino-4-[[5-(diaminomethylcarbamoyl)-1H-pyrrole-2-carbonyl]amino]butanoic acid

(2S)-2-amino-4-[[5-(diaminomethylcarbamoyl)-1H-pyrrole-2-carbonyl]amino]butanoic acid (PubChem CID 102209970) has the molecular formula C11H18N6O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is (2S)-2-amino-4-[[5-(diaminomethylcarbamoyl)-1H-pyrrole-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[5-(diaminomethylcarbamoyl)-1H-pyrrole-2-carbonyl]amino]butanoic acid
PubChem CID102209970
Molecular FormulaC11H18N6O4
Molecular Weight298.30 g/mol
Exact Mass298.14
IUPAC Name(2S)-2-amino-4-[[5-(diaminomethylcarbamoyl)-1H-pyrrole-2-carbonyl]amino]butanoic acid
SMILESNC(N)NC(=O)c1ccc(C(=O)NCC[C@H](N)C(=O)O)[nH]1
InChIInChI=1S/C11H18N6O4/c12-5(10(20)21)3-4-15-8(18)6-1-2-7(16-6)9(19)17-11(13)14/h1-2,5,11,16H,3-4,12-14H2,(H,15,18)(H,17,19)(H,20,21)/t5-/m0/s1
InChIKeyYPMGAGZCDFMRGU-YFKPBYRVSA-N
XLogP-2.52
TPSA189.35 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.30
LogP ≤ 5-2.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-amino-4-[[5-(diaminomethylcarbamoyl)-1H-pyrrole-2-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

N-(3-aminobutyl)-5-phenyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119497081
(2S)-2-amino-4-(methylcarbamoylamino)butanoic acid
CID 87289621
2-amino-4-(1,3-thiazole-2-carbonylamino)butanoic acid
CID 67154487
(2S)-2-amino-4-(pyrazine-2-carbonylamino)butanoic acid
CID 67328816
N-(3-amino-3-phenylpropyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 80506891
2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid
CID 70945719
2-amino-4-(quinoxaline-2-carbonylamino)butanoic acid
CID 67154830
2-amino-4-[[3-(difluoromethoxy)benzoyl]amino]butanoic acid
CID 67330500
(2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid
CID 70353770
2-amino-4-[(1-cyclopropylidene-2-oxopropyl)amino]butanoic acid
CID 70640399
(2S)-2-amino-4-[[(3R)-4-oxopyrrolidine-3-carbonyl]amino]butanoic acid
CID 177217802
2-amino-4-[[2-[2-[(3,4-diaminobenzoyl)amino]ethylamino]-2-oxoethyl]amino]butanoic acid
CID 163467849

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[5-(diaminomethylcarbamoyl)-1H-pyrrole-2-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[5-(diaminomethylcarbamoyl)-1H-pyrrole-2-carbonyl]amino]butanoic acid (CID 102209970) is (2S)-2-amino-4-[[5-(diaminomethylcarbamoyl)-1H-pyrrole-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[5-(diaminomethylcarbamoyl)-1H-pyrrole-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[5-(diaminomethylcarbamoyl)-1H-pyrrole-2-carbonyl]amino]butanoic acid is NC(N)NC(=O)c1ccc(C(=O)NCC[C@H](N)C(=O)O)[nH]1.
What is the InChIKey of (2S)-2-amino-4-[[5-(diaminomethylcarbamoyl)-1H-pyrrole-2-carbonyl]amino]butanoic acid?
The InChIKey is YPMGAGZCDFMRGU-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H18N6O4/c12-5(10(20)21)3-4-15-8(18)6-1-2-7(16-6)9(19)17-11(13)14/h1-2,5,11,16H,3-4,12-14H2,(H,15,18)(H,17,19)(H,20,21)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[5-(diaminomethylcarbamoyl)-1H-pyrrole-2-carbonyl]amino]butanoic acid?
(2S)-2-amino-4-[[5-(diaminomethylcarbamoyl)-1H-pyrrole-2-carbonyl]amino]butanoic acid has a molecular weight of 298.30 g/mol, XLogP of -2.52, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[5-(diaminomethylcarbamoyl)-1H-pyrrole-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 102209970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).