(2S)-2-acetamido-N-[1-(3-nitropyridin-1-ium-2-yl)piperidin-4-yl]-3-phenylpropanamide

C21H26N5O4+ — CID 7451753

IUPAC(2S)-2-acetamido-N-[1-(3-nitropyridin-1-ium-2-yl)piperidin-4-yl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(c2[nH+]cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25N5O4/c1-15(27)23-18(14-16-6-3-2-4-7-16)21(28)24-17-9-12-25(13-10-17)20-19(26(29)30)8-5-11-22-20/h2-8,11,17-18H,9-10,12-14H2,1H3,(H,23,27)(H,24,28)/p+1/t18-/m0/s1
InChIKeyMXFHSNLXGIIXNP-SFHVURJKSA-O
MW412.47 g/mol
LogP1.24
Rot. Bonds7

About (2S)-2-acetamido-N-[1-(3-nitropyridin-1-ium-2-yl)piperidin-4-yl]-3-phenylpropanamide

(2S)-2-acetamido-N-[1-(3-nitropyridin-1-ium-2-yl)piperidin-4-yl]-3-phenylpropanamide (PubChem CID 7451753) has the molecular formula C21H26N5O4+ and a molecular weight of 412.47 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[1-(3-nitropyridin-1-ium-2-yl)piperidin-4-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[1-(3-nitropyridin-1-ium-2-yl)piperidin-4-yl]-3-phenylpropanamide
PubChem CID7451753
Molecular FormulaC21H26N5O4+
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Name(2S)-2-acetamido-N-[1-(3-nitropyridin-1-ium-2-yl)piperidin-4-yl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(c2[nH+]cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25N5O4/c1-15(27)23-18(14-16-6-3-2-4-7-16)21(28)24-17-9-12-25(13-10-17)20-19(26(29)30)8-5-11-22-20/h2-8,11,17-18H,9-10,12-14H2,1H3,(H,23,27)(H,24,28)/p+1/t18-/m0/s1
InChIKeyMXFHSNLXGIIXNP-SFHVURJKSA-O
XLogP1.24
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.24
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[1-(3-nitropyridin-1-ium-2-yl)piperidin-4-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-acetamido-N-[1-(3-nitropyridin-1-ium-2-yl)piperidin-4-yl]-3-phenylpropanamide (CID 7451753) is (2S)-2-acetamido-N-[1-(3-nitropyridin-1-ium-2-yl)piperidin-4-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[1-(3-nitropyridin-1-ium-2-yl)piperidin-4-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-acetamido-N-[1-(3-nitropyridin-1-ium-2-yl)piperidin-4-yl]-3-phenylpropanamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(c2[nH+]cccc2[N+](=O)[O-])CC1.
What is the InChIKey of (2S)-2-acetamido-N-[1-(3-nitropyridin-1-ium-2-yl)piperidin-4-yl]-3-phenylpropanamide?
The InChIKey is MXFHSNLXGIIXNP-SFHVURJKSA-O. The full InChI is InChI=1S/C21H25N5O4/c1-15(27)23-18(14-16-6-3-2-4-7-16)21(28)24-17-9-12-25(13-10-17)20-19(26(29)30)8-5-11-22-20/h2-8,11,17-18H,9-10,12-14H2,1H3,(H,23,27)(H,24,28)/p+1/t18-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[1-(3-nitropyridin-1-ium-2-yl)piperidin-4-yl]-3-phenylpropanamide?
(2S)-2-acetamido-N-[1-(3-nitropyridin-1-ium-2-yl)piperidin-4-yl]-3-phenylpropanamide has a molecular weight of 412.47 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[1-(3-nitropyridin-1-ium-2-yl)piperidin-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 7451753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).