(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-7-oxo-3-[(E)-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxy]prop-1-enyl]-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C32H26F3N3O10 — CID 159185636

IUPAC(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-7-oxo-3-[(E)-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxy]prop-1-enyl]-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(/C=C/COC(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[C@H](C)[C@H]12
InChIInChI=1S/C32H26F3N3O10/c1-15(2)25-26-16(3)20(27(37(26)28(25)40)30(42)48-29(41)17-6-9-19(10-7-17)38(44)45)5-4-12-46-31(43)36-18-8-11-21-22(32(33,34)35)14-24(39)47-23(21)13-18/h4-11,13-16,25-26H,12H2,1-3H3,(H,36,43)/b5-4+/t16-,25+,26+/m0/s1
InChIKeyKNLKSLJGOGNWSB-QSWCRUABSA-N
MW669.57 g/mol
LogP5.60
Rot. Bonds8

About (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-7-oxo-3-[(E)-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxy]prop-1-enyl]-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-7-oxo-3-[(E)-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxy]prop-1-enyl]-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 159185636) has the molecular formula C32H26F3N3O10 and a molecular weight of 669.57 g/mol. Its IUPAC name is (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-7-oxo-3-[(E)-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxy]prop-1-enyl]-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-7-oxo-3-[(E)-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxy]prop-1-enyl]-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID159185636
Molecular FormulaC32H26F3N3O10
Molecular Weight669.57 g/mol
Exact Mass669.16
IUPAC Name(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-7-oxo-3-[(E)-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxy]prop-1-enyl]-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(/C=C/COC(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[C@H](C)[C@H]12
InChIInChI=1S/C32H26F3N3O10/c1-15(2)25-26-16(3)20(27(37(26)28(25)40)30(42)48-29(41)17-6-9-19(10-7-17)38(44)45)5-4-12-46-31(43)36-18-8-11-21-22(32(33,34)35)14-24(39)47-23(21)13-18/h4-11,13-16,25-26H,12H2,1-3H3,(H,36,43)/b5-4+/t16-,25+,26+/m0/s1
InChIKeyKNLKSLJGOGNWSB-QSWCRUABSA-N
XLogP5.60
TPSA175.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.57
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-7-oxo-3-[(E)-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxy]prop-1-enyl]-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 159616098
(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 162464611
(4-nitrophenyl)methyl N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamate
CID 57335738
(4-nitrobenzoyl) (4S,5R,6S)-3-[(E)-3-aminoprop-1-enyl]-4,6-dimethyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 164848352
(4-nitrobenzoyl) (4S,5R,6R)-3-[[2-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]ethyl-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59215744
(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,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
N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide
CID 89057127
(2S)-2-[(3-carboxylatophenyl)carbamoyl]-4-[[6-(1-hydroxyethyl)-4-methyl-2-(4-nitrobenzoyl)oxycarbonyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-1-carboxylate
CID 59936915
(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
CID 87814749
(2S)-N-(4-methyl-2-oxochromen-7-yl)-2-(4-nitrophenoxy)propanamide
CID 94332276
(4-nitrobenzoyl) (4S,5R,6R)-3-[[[4-[2,3-bis[(4-nitrobenzoyl)oxy]phenyl]-4-oxobutyl]-methylamino]methyl]-4-methyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 158801580

Frequently Asked Questions

What is the IUPAC name of (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-7-oxo-3-[(E)-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxy]prop-1-enyl]-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-7-oxo-3-[(E)-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxy]prop-1-enyl]-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 159185636) is (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-7-oxo-3-[(E)-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxy]prop-1-enyl]-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-7-oxo-3-[(E)-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxy]prop-1-enyl]-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-7-oxo-3-[(E)-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxy]prop-1-enyl]-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(/C=C/COC(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[C@H](C)[C@H]12.
What is the InChIKey of (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-7-oxo-3-[(E)-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxy]prop-1-enyl]-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is KNLKSLJGOGNWSB-QSWCRUABSA-N. The full InChI is InChI=1S/C32H26F3N3O10/c1-15(2)25-26-16(3)20(27(37(26)28(25)40)30(42)48-29(41)17-6-9-19(10-7-17)38(44)45)5-4-12-46-31(43)36-18-8-11-21-22(32(33,34)35)14-24(39)47-23(21)13-18/h4-11,13-16,25-26H,12H2,1-3H3,(H,36,43)/b5-4+/t16-,25+,26+/m0/s1.
What are the key properties of (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-7-oxo-3-[(E)-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxy]prop-1-enyl]-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-7-oxo-3-[(E)-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxy]prop-1-enyl]-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 669.57 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-7-oxo-3-[(E)-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxy]prop-1-enyl]-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 159185636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).