(6R,7R)-7-[[(2Z)-2-(5-amino-1H-pyrrol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-(2-methylpropyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C41H40N6O6S — CID 139788722

About (6R,7R)-7-[[(2Z)-2-(5-amino-1H-pyrrol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-(2-methylpropyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(5-amino-1H-pyrrol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-(2-methylpropyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139788722) has the molecular formula C41H40N6O6S and a molecular weight of 744.87 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(5-amino-1H-pyrrol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-(2-methylpropyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1H-pyrrol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-(2-methylpropyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139788722
• Molecular Formula: C41H40N6O6S
• Molecular Weight: 744.87 g/mol
• Exact Mass: 744.27
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1H-pyrrol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-(2-methylpropyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)CN1CC/C(=C\C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(c4ccccc4)(c4ccccc4)c4ccccc4)c4c[nH]c(N)c4)[C@H]3SC2)C1=O
• InChI: InChI=1S/C41H40N6O6S/c1-25(2)23-46-19-18-26(37(46)49)20-28-24-54-39-34(38(50)47(39)35(28)40(51)52)44-36(48)33(27-21-32(42)43-22-27)45-53-41(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-17,20-22,25,34,39,43H,18-19,23-24,42H2,1-2H3,(H,44,48)(H,51,52)/b26-20+,45-33-/t34-,39-/m1/s1
• InChIKey: NMZBUPSEZUFTFC-QIWJLCPTSA-N
• XLogP: 4.86
• TPSA: 170.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.87
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1H-pyrrol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-(2-methylpropyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(5-amino-1H-pyrrol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-(2-methylpropyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139788722) is (6R,7R)-7-[[(2Z)-2-(5-amino-1H-pyrrol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-(2-methylpropyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(5-amino-1H-pyrrol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-(2-methylpropyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(5-amino-1H-pyrrol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-(2-methylpropyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)CN1CC/C(=C\C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(c4ccccc4)(c4ccccc4)c4ccccc4)c4c[nH]c(N)c4)[C@H]3SC2)C1=O.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(5-amino-1H-pyrrol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-(2-methylpropyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NMZBUPSEZUFTFC-QIWJLCPTSA-N. The full InChI is InChI=1S/C41H40N6O6S/c1-25(2)23-46-19-18-26(37(46)49)20-28-24-54-39-34(38(50)47(39)35(28)40(51)52)44-36(48)33(27-21-32(42)43-22-27)45-53-41(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-17,20-22,25,34,39,43H,18-19,23-24,42H2,1-2H3,(H,44,48)(H,51,52)/b26-20+,45-33-/t34-,39-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(5-amino-1H-pyrrol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-(2-methylpropyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(5-amino-1H-pyrrol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-(2-methylpropyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 744.87 g/mol, XLogP of 4.86, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(5-amino-1H-pyrrol-3-yl)-2-trityloxyiminoacetyl]amino]-3-[(E)-[1-(2-methylpropyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139788722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).