(6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139757549) has the molecular formula C18H19N5O4S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is (6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	139757549
Molecular Formula	C18H19N5O4S2
Molecular Weight	433.52 g/mol
Exact Mass	433.09
IUPAC Name	(6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	[H]/N=C(N)/C=C/SC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChI	InChI=1S/C18H19N5O4S2/c19-11(20)6-7-28-10-8-29-17-13(16(25)23(17)14(10)18(26)27)22-15(24)12(21)9-4-2-1-3-5-9/h1-7,12-13,17H,8,21H2,(H3,19,20)(H,22,24)(H,26,27)/b7-6+/t12-,13?,17-/m1/s1
InChIKey	ROBBMBKMSOEZAP-ZTZRYZIOSA-N
XLogP	0.57
TPSA	162.60 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.52
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139757549) is (6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [H]/N=C(N)/C=C/SC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1.

What is the InChIKey of (6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ROBBMBKMSOEZAP-ZTZRYZIOSA-N. The full InChI is InChI=1S/C18H19N5O4S2/c19-11(20)6-7-28-10-8-29-17-13(16(25)23(17)14(10)18(26)27)22-15(24)12(21)9-4-2-1-3-5-9/h1-7,12-13,17H,8,21H2,(H3,19,20)(H,22,24)(H,26,27)/b7-6+/t12-,13?,17-/m1/s1.

What are the key properties of (6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 433.52 g/mol, XLogP of 0.57, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(E)-3-amino-3-iminoprop-1-enyl]sulfanyl-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139757549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).