(4-nitrophenyl)methyl (2S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(naphthalen-2-ylamino)methyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C27H25N3O7 — CID 102364019

IUPAC(4-nitrophenyl)methyl (2S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(naphthalen-2-ylamino)methyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2[C@@H]1CC(=O)[C@@]2(CNc1ccc2ccccc2c1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H25N3O7/c1-16(31)24-22-13-23(32)27(29(22)25(24)33,15-28-20-9-8-18-4-2-3-5-19(18)12-20)26(34)37-14-17-6-10-21(11-7-17)30(35)36/h2-12,16,22,24,28,31H,13-15H2,1H3/t16-,22-,24-,27+/m1/s1
InChIKeyPSXBUYFGGDTDDA-CJNIISRUSA-N
MW503.51 g/mol
LogP2.82
Rot. Bonds8

About (4-nitrophenyl)methyl (2S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(naphthalen-2-ylamino)methyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (2S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(naphthalen-2-ylamino)methyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 102364019) has the molecular formula C27H25N3O7 and a molecular weight of 503.51 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(naphthalen-2-ylamino)methyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(naphthalen-2-ylamino)methyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID102364019
Molecular FormulaC27H25N3O7
Molecular Weight503.51 g/mol
Exact Mass503.17
IUPAC Name(4-nitrophenyl)methyl (2S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(naphthalen-2-ylamino)methyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2[C@@H]1CC(=O)[C@@]2(CNc1ccc2ccccc2c1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H25N3O7/c1-16(31)24-22-13-23(32)27(29(22)25(24)33,15-28-20-9-8-18-4-2-3-5-19(18)12-20)26(34)37-14-17-6-10-21(11-7-17)30(35)36/h2-12,16,22,24,28,31H,13-15H2,1H3/t16-,22-,24-,27+/m1/s1
InChIKeyPSXBUYFGGDTDDA-CJNIISRUSA-N
XLogP2.82
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze (4-nitrophenyl)methyl (2S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(naphthalen-2-ylamino)methyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-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-nitrophenyl)methyl (2S,5R,6S)-2-[(4-bromoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 72735096
(4-nitrophenyl)methyl (2R,5R,6S)-2-anilinooxy-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 122231594
(4-nitrophenyl)methyl (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(2-hydroxynaphthalen-1-yl)amino]oxy-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 122231598
(5R,6S)-6-[(1S)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70452427
(4-nitrophenyl)methyl (1R,5S,6R)-5-[(1R)-1-hydroxyethyl]-4,8-dioxo-3-(2-phenylethyl)-3,9-diazabicyclo[4.2.1]nonane-1-carboxylate
CID 102364025
(4-nitrophenyl)methyl (2R,5R)-2-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70433757
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(5-methyl-1-phenylpyrazol-3-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10696349
(4-nitrophenyl)methyl 6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70548365
(4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 138675194
(4-nitrophenyl)methyl 6-(1-hydroxyethyl)-5-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14394982
(4-nitrophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 67683895

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(naphthalen-2-ylamino)methyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(naphthalen-2-ylamino)methyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 102364019) is (4-nitrophenyl)methyl (2S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(naphthalen-2-ylamino)methyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(naphthalen-2-ylamino)methyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(naphthalen-2-ylamino)methyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2[C@@H]1CC(=O)[C@@]2(CNc1ccc2ccccc2c1)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(naphthalen-2-ylamino)methyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is PSXBUYFGGDTDDA-CJNIISRUSA-N. The full InChI is InChI=1S/C27H25N3O7/c1-16(31)24-22-13-23(32)27(29(22)25(24)33,15-28-20-9-8-18-4-2-3-5-19(18)12-20)26(34)37-14-17-6-10-21(11-7-17)30(35)36/h2-12,16,22,24,28,31H,13-15H2,1H3/t16-,22-,24-,27+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(naphthalen-2-ylamino)methyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-nitrophenyl)methyl (2S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(naphthalen-2-ylamino)methyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 503.51 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(naphthalen-2-ylamino)methyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 102364019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).