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

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

(6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-8-oxo-3-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70534728) has the molecular formula C27H23N3O8S2 and a molecular weight of 581.63 g/mol. Its IUPAC name is (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-8-oxo-3-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-8-oxo-3-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	70534728
Molecular Formula	C27H23N3O8S2
Molecular Weight	581.63 g/mol
Exact Mass	581.09
IUPAC Name	(6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-8-oxo-3-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	O=C(CCCC(C(=O)O)N1C(=O)c2ccccc2C1=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccc3)CS[C@@H]12
InChI	InChI=1S/C27H23N3O8S2/c31-19(12-6-11-17(26(35)36)29-22(32)15-9-4-5-10-16(15)23(29)33)28-20-24(34)30-21(27(37)38)18(13-39-25(20)30)40-14-7-2-1-3-8-14/h1-5,7-10,17,20,25H,6,11-13H2,(H,28,31)(H,35,36)(H,37,38)/t17?,20-,25+/m1/s1
InChIKey	XJGDWCPDBRBZKX-SPGLARIMSA-N
XLogP	2.39
TPSA	161.39 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-8-oxo-3-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70534728) is (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-8-oxo-3-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-8-oxo-3-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CCCC(C(=O)O)N1C(=O)c2ccccc2C1=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccccc3)CS[C@@H]12.

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

The InChIKey is XJGDWCPDBRBZKX-SPGLARIMSA-N. The full InChI is InChI=1S/C27H23N3O8S2/c31-19(12-6-11-17(26(35)36)29-22(32)15-9-4-5-10-16(15)23(29)33)28-20-24(34)30-21(27(37)38)18(13-39-25(20)30)40-14-7-2-1-3-8-14/h1-5,7-10,17,20,25H,6,11-13H2,(H,28,31)(H,35,36)(H,37,38)/t17?,20-,25+/m1/s1.

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

(6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-8-oxo-3-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 581.63 g/mol, XLogP of 2.39, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[5-carboxy-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-8-oxo-3-phenylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70534728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).