4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid

C12H17N3O5 — CID 82684210

IUPAC4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C12H17N3O5/c1-8(3-4-11(16)17)6-13-12(18)10-5-9(15(19)20)7-14(10)2/h5,7-8H,3-4,6H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyWRVWOKVYIZDIBM-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.16
Rot. Bonds7

About 4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid

4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid (PubChem CID 82684210) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
PubChem CID82684210
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C12H17N3O5/c1-8(3-4-11(16)17)6-13-12(18)10-5-9(15(19)20)7-14(10)2/h5,7-8H,3-4,6H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyWRVWOKVYIZDIBM-UHFFFAOYSA-N
XLogP1.16
TPSA114.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 82009497
N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106131181
4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid
CID 82684189
5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 82012836
N-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 107156485
4-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 61244553
3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid
CID 43208897
N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106845787
N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 115364536
1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide
CID 55100818
(2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 61173781
methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate
CID 60701979

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid (CID 82684210) is 4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid is CC(CCC(=O)O)CNC(=O)c1cc([N+](=O)[O-])cn1C.
What is the InChIKey of 4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid?
The InChIKey is WRVWOKVYIZDIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-8(3-4-11(16)17)6-13-12(18)10-5-9(15(19)20)7-14(10)2/h5,7-8H,3-4,6H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid?
4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid has a molecular weight of 283.28 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 82684210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).