N,N-dimethylformamide;(6S)-3-methyl-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About N,N-dimethylformamide;(6S)-3-methyl-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

N,N-dimethylformamide;(6S)-3-methyl-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88725845) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is N,N-dimethylformamide;(6S)-3-methyl-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	N,N-dimethylformamide;(6S)-3-methyl-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	88725845
Molecular Formula	C23H26N4O5S
Molecular Weight	470.55 g/mol
Exact Mass	470.16
IUPAC Name	N,N-dimethylformamide;(6S)-3-methyl-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CC1=C(C(=O)O)N2C(=O)C(NC(=O)CNc3ccc4ccccc4c3)[C@@H]2SC1.CN(C)C=O
InChI	InChI=1S/C20H19N3O4S.C3H7NO/c1-11-10-28-19-16(18(25)23(19)17(11)20(26)27)22-15(24)9-21-14-7-6-12-4-2-3-5-13(12)8-14;1-4(2)3-5/h2-8,16,19,21H,9-10H2,1H3,(H,22,24)(H,26,27);3H,1-2H3/t16?,19-;/m0./s1
InChIKey	VIIHXHIVWMUKAV-BKEIEZAHSA-N
XLogP	1.71
TPSA	119.05 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylformamide;(6S)-3-methyl-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of N,N-dimethylformamide;(6S)-3-methyl-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88725845) is N,N-dimethylformamide;(6S)-3-methyl-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for N,N-dimethylformamide;(6S)-3-methyl-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for N,N-dimethylformamide;(6S)-3-methyl-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)C(NC(=O)CNc3ccc4ccccc4c3)[C@@H]2SC1.CN(C)C=O.

What is the InChIKey of N,N-dimethylformamide;(6S)-3-methyl-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VIIHXHIVWMUKAV-BKEIEZAHSA-N. The full InChI is InChI=1S/C20H19N3O4S.C3H7NO/c1-11-10-28-19-16(18(25)23(19)17(11)20(26)27)22-15(24)9-21-14-7-6-12-4-2-3-5-13(12)8-14;1-4(2)3-5/h2-8,16,19,21H,9-10H2,1H3,(H,22,24)(H,26,27);3H,1-2H3/t16?,19-;/m0./s1.

What are the key properties of N,N-dimethylformamide;(6S)-3-methyl-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

N,N-dimethylformamide;(6S)-3-methyl-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 470.55 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethylformamide;(6S)-3-methyl-7-[[2-(naphthalen-2-ylamino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88725845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).