(2R)-2,5-diamino-N-(N'-nitrocarbamimidoyl)-N-(thiophen-2-ylmethyl)pentanamide

C11H18N6O3S — CID 67817927

IUPAC(2R)-2,5-diamino-N-(N'-nitrocarbamimidoyl)-N-(thiophen-2-ylmethyl)pentanamide
SMILESNCCC[C@@H](N)C(=O)N(Cc1cccs1)C(N)=N[N+](=O)[O-]
InChIInChI=1S/C11H18N6O3S/c12-5-1-4-9(13)10(18)16(11(14)15-17(19)20)7-8-3-2-6-21-8/h2-3,6,9H,1,4-5,7,12-13H2,(H2,14,15)/t9-/m1/s1
InChIKeyAXTVYGDSQBQMQQ-SECBINFHSA-N
MW314.37 g/mol
LogP-0.35
Rot. Bonds7

About (2R)-2,5-diamino-N-(N'-nitrocarbamimidoyl)-N-(thiophen-2-ylmethyl)pentanamide

(2R)-2,5-diamino-N-(N'-nitrocarbamimidoyl)-N-(thiophen-2-ylmethyl)pentanamide (PubChem CID 67817927) has the molecular formula C11H18N6O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is (2R)-2,5-diamino-N-(N'-nitrocarbamimidoyl)-N-(thiophen-2-ylmethyl)pentanamide.

Molecular Properties

Compound Name(2R)-2,5-diamino-N-(N'-nitrocarbamimidoyl)-N-(thiophen-2-ylmethyl)pentanamide
PubChem CID67817927
Molecular FormulaC11H18N6O3S
Molecular Weight314.37 g/mol
Exact Mass314.12
IUPAC Name(2R)-2,5-diamino-N-(N'-nitrocarbamimidoyl)-N-(thiophen-2-ylmethyl)pentanamide
SMILESNCCC[C@@H](N)C(=O)N(Cc1cccs1)C(N)=N[N+](=O)[O-]
InChIInChI=1S/C11H18N6O3S/c12-5-1-4-9(13)10(18)16(11(14)15-17(19)20)7-8-3-2-6-21-8/h2-3,6,9H,1,4-5,7,12-13H2,(H2,14,15)/t9-/m1/s1
InChIKeyAXTVYGDSQBQMQQ-SECBINFHSA-N
XLogP-0.35
TPSA153.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-2,5-diamino-N-(N'-nitrocarbamimidoyl)-N-(thiophen-2-ylmethyl)pentanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2,6-diamino-N-(thiophen-2-ylmethyl)hexanamide
CID 70869921
(2S)-2-amino-N-cyclopropyl-N-(thiophen-2-ylmethyl)pentanamide
CID 93369625
(2R)-2-amino-N-methyl-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide
CID 104906974
(2S)-2-amino-N,N-bis(thiophen-2-ylmethyl)butanamide;hydrochloride
CID 119271767
4-amino-N-methyl-N-(thiophen-2-ylmethyl)butanamide
CID 43527540
2-amino-N-propan-2-yl-N-(thiophen-2-ylmethyl)propanamide;hydrochloride
CID 119289696
2-amino-4-[bis(thiophen-2-ylmethyl)amino]butanoic acid
CID 170716918
(2S)-2-amino-N,N-bis(thiophen-2-ylmethyl)propanamide;hydrochloride
CID 119271759
2-amino-3-methyl-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide
CID 54946987
N,2-dimethyl-N-(thiophen-2-ylmethyl)pentane-1,5-diamine
CID 104681857
(2R)-2-amino-4-methyl-N,N-bis(thiophen-2-ylmethyl)pentanamide
CID 104903015
3-amino-N-propan-2-yl-N-(thiophen-2-ylmethyl)propanamide;hydrochloride
CID 119289693

Frequently Asked Questions

What is the IUPAC name of (2R)-2,5-diamino-N-(N'-nitrocarbamimidoyl)-N-(thiophen-2-ylmethyl)pentanamide?
The IUPAC name of (2R)-2,5-diamino-N-(N'-nitrocarbamimidoyl)-N-(thiophen-2-ylmethyl)pentanamide (CID 67817927) is (2R)-2,5-diamino-N-(N'-nitrocarbamimidoyl)-N-(thiophen-2-ylmethyl)pentanamide.
What is the SMILES notation for (2R)-2,5-diamino-N-(N'-nitrocarbamimidoyl)-N-(thiophen-2-ylmethyl)pentanamide?
The canonical SMILES for (2R)-2,5-diamino-N-(N'-nitrocarbamimidoyl)-N-(thiophen-2-ylmethyl)pentanamide is NCCC[C@@H](N)C(=O)N(Cc1cccs1)C(N)=N[N+](=O)[O-].
What is the InChIKey of (2R)-2,5-diamino-N-(N'-nitrocarbamimidoyl)-N-(thiophen-2-ylmethyl)pentanamide?
The InChIKey is AXTVYGDSQBQMQQ-SECBINFHSA-N. The full InChI is InChI=1S/C11H18N6O3S/c12-5-1-4-9(13)10(18)16(11(14)15-17(19)20)7-8-3-2-6-21-8/h2-3,6,9H,1,4-5,7,12-13H2,(H2,14,15)/t9-/m1/s1.
What are the key properties of (2R)-2,5-diamino-N-(N'-nitrocarbamimidoyl)-N-(thiophen-2-ylmethyl)pentanamide?
(2R)-2,5-diamino-N-(N'-nitrocarbamimidoyl)-N-(thiophen-2-ylmethyl)pentanamide has a molecular weight of 314.37 g/mol, XLogP of -0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,5-diamino-N-(N'-nitrocarbamimidoyl)-N-(thiophen-2-ylmethyl)pentanamide is sourced from PubChem (CID 67817927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).