(4-nitrophenyl)methyl (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H22N4O6S — CID 70406969

IUPAC(4-nitrophenyl)methyl (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)C(N)c3ccccc3)[C@H]2SC1
InChIInChI=1S/C23H22N4O6S/c1-13-12-34-22-18(25-20(28)17(24)15-5-3-2-4-6-15)21(29)26(22)19(13)23(30)33-11-14-7-9-16(10-8-14)27(31)32/h2-10,17-18,22H,11-12,24H2,1H3,(H,25,28)/t17?,18?,22-/m1/s1
InChIKeyMIKFJOSOLKONEQ-RWWKDMOOSA-N
MW482.52 g/mol
LogP2.01
Rot. Bonds7

About (4-nitrophenyl)methyl (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70406969) has the molecular formula C23H22N4O6S and a molecular weight of 482.52 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70406969
Molecular FormulaC23H22N4O6S
Molecular Weight482.52 g/mol
Exact Mass482.13
IUPAC Name(4-nitrophenyl)methyl (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)C(N)c3ccccc3)[C@H]2SC1
InChIInChI=1S/C23H22N4O6S/c1-13-12-34-22-18(25-20(28)17(24)15-5-3-2-4-6-15)21(29)26(22)19(13)23(30)33-11-14-7-9-16(10-8-14)27(31)32/h2-10,17-18,22H,11-12,24H2,1H3,(H,25,28)/t17?,18?,22-/m1/s1
InChIKeyMIKFJOSOLKONEQ-RWWKDMOOSA-N
XLogP2.01
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-phenylacetyl)amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70627949
(4-nitrophenyl)methyl (6S)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-(ethoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54172548
(4-nitrophenyl)methyl (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54438019
(6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride
CID 23623935
(7S)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 2729206
benzyl (6S,7S)-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]-2-oxoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88771315
(4-nitrophenyl)methyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 6452672
acetic acid;(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70301659
benzyl (6R,7R)-3-methyl-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 25011656
sodium;(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173040685
benzyl (6R,7S)-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70506763
(4-nitrophenyl)methyl (6R)-3-(dimethylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632488

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70406969) is (4-nitrophenyl)methyl (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)C(N)c3ccccc3)[C@H]2SC1.
What is the InChIKey of (4-nitrophenyl)methyl (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is MIKFJOSOLKONEQ-RWWKDMOOSA-N. The full InChI is InChI=1S/C23H22N4O6S/c1-13-12-34-22-18(25-20(28)17(24)15-5-3-2-4-6-15)21(29)26(22)19(13)23(30)33-11-14-7-9-16(10-8-14)27(31)32/h2-10,17-18,22H,11-12,24H2,1H3,(H,25,28)/t17?,18?,22-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 482.52 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70406969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).