(6R,7S)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine)

C34H51N5O9S — CID 159250354

About (6R,7S)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine)

(6R,7S)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine) (PubChem CID 159250354) has the molecular formula C34H51N5O9S and a molecular weight of 705.87 g/mol. Its IUPAC name is (6R,7S)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine).

Molecular Properties

• Compound Name: (6R,7S)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine)
• PubChem CID: 159250354
• Molecular Formula: C34H51N5O9S
• Molecular Weight: 705.87 g/mol
• Exact Mass: 705.34
• IUPAC Name: (6R,7S)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine)
• SMILES: CCN(CC)CC.CCN(CC)CC.O=C(CCC[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12
• InChI: InChI=1S/C22H21N3O9S.2C6H15N/c26-8-10-9-35-20-15(19(30)25(20)16(10)22(33)34)23-14(27)7-3-6-13(21(31)32)24-17(28)11-4-1-2-5-12(11)18(24)29;2*1-4-7(5-2)6-3/h1-2,4-5,13,15,20,26H,3,6-9H2,(H,23,27)(H,31,32)(H,33,34);2*4-6H2,1-3H3/t13-,15+,20-;;/m1../s1
• InChIKey: KVFIVULZTGKZAO-FQJMLXHESA-N
• XLogP: 2.33
• TPSA: 188.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.87
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine)?

The IUPAC name of (6R,7S)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine) (CID 159250354) is (6R,7S)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine).

What is the SMILES notation for (6R,7S)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine)?

The canonical SMILES for (6R,7S)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine) is CCN(CC)CC.CCN(CC)CC.O=C(CCC[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12.

What is the InChIKey of (6R,7S)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine)?

The InChIKey is KVFIVULZTGKZAO-FQJMLXHESA-N. The full InChI is InChI=1S/C22H21N3O9S.2C6H15N/c26-8-10-9-35-20-15(19(30)25(20)16(10)22(33)34)23-14(27)7-3-6-13(21(31)32)24-17(28)11-4-1-2-5-12(11)18(24)29;2*1-4-7(5-2)6-3/h1-2,4-5,13,15,20,26H,3,6-9H2,(H,23,27)(H,31,32)(H,33,34);2*4-6H2,1-3H3/t13-,15+,20-;;/m1../s1.

What are the key properties of (6R,7S)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine)?

(6R,7S)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine) has a molecular weight of 705.87 g/mol, XLogP of 2.33, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[(5R)-5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(N,N-diethylethanamine) is sourced from PubChem (CID 159250354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).