2-acetamido-N-[(3S)-2-oxo-1-(phenylmethyl)azepan-3-yl]propanamide;carbanide;yttrium

C19H27N3O3Y-2 — CID 59872515

IUPAC2-acetamido-N-[(3S)-2-oxo-1-(phenylmethyl)azepan-3-yl]propanamide;carbanide;yttrium
SMILESCC(=O)NC(C)C(=O)N[C@H]1CCCCN(Cc2c[c-]ccc2)C1=O.[CH3-].[Y]
InChIInChI=1S/C18H24N3O3.CH3.Y/c1-13(19-14(2)22)17(23)20-16-10-6-7-11-21(18(16)24)12-15-8-4-3-5-9-15;;/h3-4,8-9,13,16H,6-7,10-12H2,1-2H3,(H,19,22)(H,20,23);1H3;/q2*-1;/t13?,16-;;/m0../s1
InChIKeyDQNVDSYRUOIYEF-DPKXBHMFSA-N
MW434.35 g/mol
LogP1.46
Rot. Bonds5

About 2-acetamido-N-[(3S)-2-oxo-1-(phenylmethyl)azepan-3-yl]propanamide;carbanide;yttrium

2-acetamido-N-[(3S)-2-oxo-1-(phenylmethyl)azepan-3-yl]propanamide;carbanide;yttrium (PubChem CID 59872515) has the molecular formula C19H27N3O3Y-2 and a molecular weight of 434.35 g/mol. Its IUPAC name is 2-acetamido-N-[(3S)-2-oxo-1-(phenylmethyl)azepan-3-yl]propanamide;carbanide;yttrium.

Molecular Properties

Compound Name2-acetamido-N-[(3S)-2-oxo-1-(phenylmethyl)azepan-3-yl]propanamide;carbanide;yttrium
PubChem CID59872515
Molecular FormulaC19H27N3O3Y-2
Molecular Weight434.35 g/mol
Exact Mass434.11
IUPAC Name2-acetamido-N-[(3S)-2-oxo-1-(phenylmethyl)azepan-3-yl]propanamide;carbanide;yttrium
SMILESCC(=O)NC(C)C(=O)N[C@H]1CCCCN(Cc2c[c-]ccc2)C1=O.[CH3-].[Y]
InChIInChI=1S/C18H24N3O3.CH3.Y/c1-13(19-14(2)22)17(23)20-16-10-6-7-11-21(18(16)24)12-15-8-4-3-5-9-15;;/h3-4,8-9,13,16H,6-7,10-12H2,1-2H3,(H,19,22)(H,20,23);1H3;/q2*-1;/t13?,16-;;/m0../s1
InChIKeyDQNVDSYRUOIYEF-DPKXBHMFSA-N
XLogP1.46
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(3S)-2-oxo-1-(phenylmethyl)azepan-3-yl]propanamide;carbanide;yttrium?
The IUPAC name of 2-acetamido-N-[(3S)-2-oxo-1-(phenylmethyl)azepan-3-yl]propanamide;carbanide;yttrium (CID 59872515) is 2-acetamido-N-[(3S)-2-oxo-1-(phenylmethyl)azepan-3-yl]propanamide;carbanide;yttrium.
What is the SMILES notation for 2-acetamido-N-[(3S)-2-oxo-1-(phenylmethyl)azepan-3-yl]propanamide;carbanide;yttrium?
The canonical SMILES for 2-acetamido-N-[(3S)-2-oxo-1-(phenylmethyl)azepan-3-yl]propanamide;carbanide;yttrium is CC(=O)NC(C)C(=O)N[C@H]1CCCCN(Cc2c[c-]ccc2)C1=O.[CH3-].[Y].
What is the InChIKey of 2-acetamido-N-[(3S)-2-oxo-1-(phenylmethyl)azepan-3-yl]propanamide;carbanide;yttrium?
The InChIKey is DQNVDSYRUOIYEF-DPKXBHMFSA-N. The full InChI is InChI=1S/C18H24N3O3.CH3.Y/c1-13(19-14(2)22)17(23)20-16-10-6-7-11-21(18(16)24)12-15-8-4-3-5-9-15;;/h3-4,8-9,13,16H,6-7,10-12H2,1-2H3,(H,19,22)(H,20,23);1H3;/q2*-1;/t13?,16-;;/m0../s1.
What are the key properties of 2-acetamido-N-[(3S)-2-oxo-1-(phenylmethyl)azepan-3-yl]propanamide;carbanide;yttrium?
2-acetamido-N-[(3S)-2-oxo-1-(phenylmethyl)azepan-3-yl]propanamide;carbanide;yttrium has a molecular weight of 434.35 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(3S)-2-oxo-1-(phenylmethyl)azepan-3-yl]propanamide;carbanide;yttrium is sourced from PubChem (CID 59872515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).