4-methyl-N-[2-[[(2S)-2-(methylamino)propanoyl]amino]ethyl]-1H-pyrrole-3-carboxamide

C12H20N4O2 — CID 175790453

IUPAC4-methyl-N-[2-[[(2S)-2-(methylamino)propanoyl]amino]ethyl]-1H-pyrrole-3-carboxamide
SMILESCN[C@@H](C)C(=O)NCCNC(=O)c1c[nH]cc1C
InChIInChI=1S/C12H20N4O2/c1-8-6-14-7-10(8)12(18)16-5-4-15-11(17)9(2)13-3/h6-7,9,13-14H,4-5H2,1-3H3,(H,15,17)(H,16,18)/t9-/m0/s1
InChIKeyWXAICNLHHRVURF-VIFPVBQESA-N
MW252.32 g/mol
LogP-0.22
Rot. Bonds6

About 4-methyl-N-[2-[[(2S)-2-(methylamino)propanoyl]amino]ethyl]-1H-pyrrole-3-carboxamide

4-methyl-N-[2-[[(2S)-2-(methylamino)propanoyl]amino]ethyl]-1H-pyrrole-3-carboxamide (PubChem CID 175790453) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-methyl-N-[2-[[(2S)-2-(methylamino)propanoyl]amino]ethyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-[[(2S)-2-(methylamino)propanoyl]amino]ethyl]-1H-pyrrole-3-carboxamide
PubChem CID175790453
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name4-methyl-N-[2-[[(2S)-2-(methylamino)propanoyl]amino]ethyl]-1H-pyrrole-3-carboxamide
SMILESCN[C@@H](C)C(=O)NCCNC(=O)c1c[nH]cc1C
InChIInChI=1S/C12H20N4O2/c1-8-6-14-7-10(8)12(18)16-5-4-15-11(17)9(2)13-3/h6-7,9,13-14H,4-5H2,1-3H3,(H,15,17)(H,16,18)/t9-/m0/s1
InChIKeyWXAICNLHHRVURF-VIFPVBQESA-N
XLogP-0.22
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[[(2S)-2-(methylamino)propanoyl]amino]ethyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 4-methyl-N-[2-[[(2S)-2-(methylamino)propanoyl]amino]ethyl]-1H-pyrrole-3-carboxamide (CID 175790453) is 4-methyl-N-[2-[[(2S)-2-(methylamino)propanoyl]amino]ethyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-[[(2S)-2-(methylamino)propanoyl]amino]ethyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 4-methyl-N-[2-[[(2S)-2-(methylamino)propanoyl]amino]ethyl]-1H-pyrrole-3-carboxamide is CN[C@@H](C)C(=O)NCCNC(=O)c1c[nH]cc1C.
What is the InChIKey of 4-methyl-N-[2-[[(2S)-2-(methylamino)propanoyl]amino]ethyl]-1H-pyrrole-3-carboxamide?
The InChIKey is WXAICNLHHRVURF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N4O2/c1-8-6-14-7-10(8)12(18)16-5-4-15-11(17)9(2)13-3/h6-7,9,13-14H,4-5H2,1-3H3,(H,15,17)(H,16,18)/t9-/m0/s1.
What are the key properties of 4-methyl-N-[2-[[(2S)-2-(methylamino)propanoyl]amino]ethyl]-1H-pyrrole-3-carboxamide?
4-methyl-N-[2-[[(2S)-2-(methylamino)propanoyl]amino]ethyl]-1H-pyrrole-3-carboxamide has a molecular weight of 252.32 g/mol, XLogP of -0.22, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[[(2S)-2-(methylamino)propanoyl]amino]ethyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 175790453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).