benzhydryl (3R,5R,6R)-6-amino-3-[3-[(4-methylphenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

About benzhydryl (3R,5R,6R)-6-amino-3-[3-[(4-methylphenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

benzhydryl (3R,5R,6R)-6-amino-3-[3-[(4-methylphenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 139766066) has the molecular formula C30H29N5O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is benzhydryl (3R,5R,6R)-6-amino-3-[3-[(4-methylphenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Name	benzhydryl (3R,5R,6R)-6-amino-3-[3-[(4-methylphenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID	139766066
Molecular Formula	C30H29N5O4S
Molecular Weight	555.66 g/mol
Exact Mass	555.19
IUPAC Name	benzhydryl (3R,5R,6R)-6-amino-3-[3-[(4-methylphenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILES	Cc1ccc(C=NN2CCN([C@]3(C(=O)OC(c4ccccc4)c4ccccc4)CN4C(=O)[C@@H](N)[C@H]4S3)C2=O)cc1
InChI	InChI=1S/C30H29N5O4S/c1-20-12-14-21(15-13-20)18-32-35-17-16-34(29(35)38)30(19-33-26(36)24(31)27(33)40-30)28(37)39-25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,18,24-25,27H,16-17,19,31H2,1H3/t24-,27-,30-/m1/s1
InChIKey	FUUQCNQKQFPMIY-UCVANPEUSA-N
XLogP	3.34
TPSA	108.54 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzhydryl (3R,5R,6R)-6-amino-3-[3-[(4-methylphenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

The IUPAC name of benzhydryl (3R,5R,6R)-6-amino-3-[3-[(4-methylphenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (CID 139766066) is benzhydryl (3R,5R,6R)-6-amino-3-[3-[(4-methylphenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.

What is the SMILES notation for benzhydryl (3R,5R,6R)-6-amino-3-[3-[(4-methylphenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

The canonical SMILES for benzhydryl (3R,5R,6R)-6-amino-3-[3-[(4-methylphenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is Cc1ccc(C=NN2CCN([C@]3(C(=O)OC(c4ccccc4)c4ccccc4)CN4C(=O)[C@@H](N)[C@H]4S3)C2=O)cc1.

What is the InChIKey of benzhydryl (3R,5R,6R)-6-amino-3-[3-[(4-methylphenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

The InChIKey is FUUQCNQKQFPMIY-UCVANPEUSA-N. The full InChI is InChI=1S/C30H29N5O4S/c1-20-12-14-21(15-13-20)18-32-35-17-16-34(29(35)38)30(19-33-26(36)24(31)27(33)40-30)28(37)39-25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,18,24-25,27H,16-17,19,31H2,1H3/t24-,27-,30-/m1/s1.

What are the key properties of benzhydryl (3R,5R,6R)-6-amino-3-[3-[(4-methylphenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?

benzhydryl (3R,5R,6R)-6-amino-3-[3-[(4-methylphenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 555.66 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (3R,5R,6R)-6-amino-3-[3-[(4-methylphenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 139766066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).