(2S,5R)-N'-[2-(hydroxymethyl)imidazole-1-carbonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide

About (2S,5R)-N'-[2-(hydroxymethyl)imidazole-1-carbonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide

(2S,5R)-N'-[2-(hydroxymethyl)imidazole-1-carbonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide (PubChem CID 135344178) has the molecular formula C19H22N6O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is (2S,5R)-N'-[2-(hydroxymethyl)imidazole-1-carbonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide.

Molecular Properties

Compound Name	(2S,5R)-N'-[2-(hydroxymethyl)imidazole-1-carbonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
PubChem CID	135344178
Molecular Formula	C19H22N6O5
Molecular Weight	414.42 g/mol
Exact Mass	414.17
IUPAC Name	(2S,5R)-N'-[2-(hydroxymethyl)imidazole-1-carbonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
SMILES	O=C(NNC(=O)n1ccnc1CO)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChI	InChI=1S/C19H22N6O5/c26-11-16-20-8-9-23(16)18(28)22-21-17(27)15-7-6-14-10-24(15)19(29)25(14)30-12-13-4-2-1-3-5-13/h1-5,8-9,14-15,26H,6-7,10-12H2,(H,21,27)(H,22,28)/t14-,15+/m1/s1
InChIKey	VVANFXDMTWFUAU-CABCVRRESA-N
XLogP	0.36
TPSA	129.03 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.42
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N'-[2-(hydroxymethyl)imidazole-1-carbonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?

The IUPAC name of (2S,5R)-N'-[2-(hydroxymethyl)imidazole-1-carbonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide (CID 135344178) is (2S,5R)-N'-[2-(hydroxymethyl)imidazole-1-carbonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide.

What is the SMILES notation for (2S,5R)-N'-[2-(hydroxymethyl)imidazole-1-carbonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?

The canonical SMILES for (2S,5R)-N'-[2-(hydroxymethyl)imidazole-1-carbonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide is O=C(NNC(=O)n1ccnc1CO)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.

What is the InChIKey of (2S,5R)-N'-[2-(hydroxymethyl)imidazole-1-carbonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?

The InChIKey is VVANFXDMTWFUAU-CABCVRRESA-N. The full InChI is InChI=1S/C19H22N6O5/c26-11-16-20-8-9-23(16)18(28)22-21-17(27)15-7-6-14-10-24(15)19(29)25(14)30-12-13-4-2-1-3-5-13/h1-5,8-9,14-15,26H,6-7,10-12H2,(H,21,27)(H,22,28)/t14-,15+/m1/s1.

What are the key properties of (2S,5R)-N'-[2-(hydroxymethyl)imidazole-1-carbonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?

(2S,5R)-N'-[2-(hydroxymethyl)imidazole-1-carbonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide has a molecular weight of 414.42 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-N'-[2-(hydroxymethyl)imidazole-1-carbonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide is sourced from PubChem (CID 135344178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).