(4-nitrobenzoyl) (4R)-3-diphenoxyphosphoryloxy-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C33H30N7O11P — CID 157077985

IUPAC(4-nitrobenzoyl) (4R)-3-diphenoxyphosphoryloxy-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCc1nnnn1CC(=O)N[C@H](C)C1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(OP(=O)(Oc3ccccc3)Oc3ccccc3)[C@H](C)C12
InChIInChI=1S/C33H30N7O11P/c1-19-28-27(20(2)34-26(41)18-38-21(3)35-36-37-38)31(42)39(28)29(33(44)48-32(43)22-14-16-23(17-15-22)40(45)46)30(19)51-52(47,49-24-10-6-4-7-11-24)50-25-12-8-5-9-13-25/h4-17,19-20,27-28H,18H2,1-3H3,(H,34,41)/t19-,20-,27?,28?/m1/s1
InChIKeyNWKWARCZEGICNA-YVXWMLCYSA-N
MW731.62 g/mol
LogP3.75
Rot. Bonds13

About (4-nitrobenzoyl) (4R)-3-diphenoxyphosphoryloxy-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrobenzoyl) (4R)-3-diphenoxyphosphoryloxy-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 157077985) has the molecular formula C33H30N7O11P and a molecular weight of 731.62 g/mol. Its IUPAC name is (4-nitrobenzoyl) (4R)-3-diphenoxyphosphoryloxy-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrobenzoyl) (4R)-3-diphenoxyphosphoryloxy-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID157077985
Molecular FormulaC33H30N7O11P
Molecular Weight731.62 g/mol
Exact Mass731.17
IUPAC Name(4-nitrobenzoyl) (4R)-3-diphenoxyphosphoryloxy-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCc1nnnn1CC(=O)N[C@H](C)C1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(OP(=O)(Oc3ccccc3)Oc3ccccc3)[C@H](C)C12
InChIInChI=1S/C33H30N7O11P/c1-19-28-27(20(2)34-26(41)18-38-21(3)35-36-37-38)31(42)39(28)29(33(44)48-32(43)22-14-16-23(17-15-22)40(45)46)30(19)51-52(47,49-24-10-6-4-7-11-24)50-25-12-8-5-9-13-25/h4-17,19-20,27-28H,18H2,1-3H3,(H,34,41)/t19-,20-,27?,28?/m1/s1
InChIKeyNWKWARCZEGICNA-YVXWMLCYSA-N
XLogP3.75
TPSA224.28 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.62
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (4-nitrobenzoyl) (4R)-3-diphenoxyphosphoryloxy-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-(tetrazol-1-yl)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 155613640
2-(4-nitrophenyl)ethyl (4R,5S,6S)-3-bis(phenylperoxy)phosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 89456492
(4R,5S,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22842690
(4-nitrophenyl)methyl (4R,5R,6S)-3-diphenylphosphoryloxy-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 90968004
tetrasodium;(4R,5S,6S)-3-[(3S,5S)-1-carboxylato-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate;(4-nitrobenzoyl) (4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;3-[[(2S,4S)-4-sulfanylpyrrolidin-1-ium-2-carbonyl]amino]benzoic acid;chloride
CID 157297475
(4-nitrophenyl)methyl (4S,6R)-3-diphenoxyphosphoryl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18606737
(4-nitrophenyl)methyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-diphenylphosphoryloxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154481641
(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59215750
(4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 66658771
(4R,6R)-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-3-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170423966
(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59215721
(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[pyridin-2-ylmethyl(1,3-thiazol-4-ylmethyl)amino]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59374402

Frequently Asked Questions

What is the IUPAC name of (4-nitrobenzoyl) (4R)-3-diphenoxyphosphoryloxy-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrobenzoyl) (4R)-3-diphenoxyphosphoryloxy-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 157077985) is (4-nitrobenzoyl) (4R)-3-diphenoxyphosphoryloxy-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrobenzoyl) (4R)-3-diphenoxyphosphoryloxy-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrobenzoyl) (4R)-3-diphenoxyphosphoryloxy-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is Cc1nnnn1CC(=O)N[C@H](C)C1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(OP(=O)(Oc3ccccc3)Oc3ccccc3)[C@H](C)C12.
What is the InChIKey of (4-nitrobenzoyl) (4R)-3-diphenoxyphosphoryloxy-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is NWKWARCZEGICNA-YVXWMLCYSA-N. The full InChI is InChI=1S/C33H30N7O11P/c1-19-28-27(20(2)34-26(41)18-38-21(3)35-36-37-38)31(42)39(28)29(33(44)48-32(43)22-14-16-23(17-15-22)40(45)46)30(19)51-52(47,49-24-10-6-4-7-11-24)50-25-12-8-5-9-13-25/h4-17,19-20,27-28H,18H2,1-3H3,(H,34,41)/t19-,20-,27?,28?/m1/s1.
What are the key properties of (4-nitrobenzoyl) (4R)-3-diphenoxyphosphoryloxy-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrobenzoyl) (4R)-3-diphenoxyphosphoryloxy-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 731.62 g/mol, XLogP of 3.75, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrobenzoyl) (4R)-3-diphenoxyphosphoryloxy-4-methyl-6-[(1R)-1-[[2-(5-methyltetrazol-1-yl)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 157077985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).