(4-nitrophenyl)methyl (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(tritylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C34H31N3O6S — CID 10941074

IUPAC(4-nitrophenyl)methyl (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(tritylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H](NC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2[S@]1=O
InChIInChI=1S/C34H31N3O6S/c1-33(2)29(32(39)43-22-23-18-20-27(21-19-23)37(40)41)36-30(38)28(31(36)44(33)42)35-34(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-21,28-29,31,35H,22H2,1-2H3/t28-,29+,31-,44-/m1/s1
InChIKeyGARDVYYEZFBWJZ-RQMGFCFHSA-N
MW609.70 g/mol
LogP4.67
Rot. Bonds9

About (4-nitrophenyl)methyl (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(tritylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(tritylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 10941074) has the molecular formula C34H31N3O6S and a molecular weight of 609.70 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(tritylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(tritylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID10941074
Molecular FormulaC34H31N3O6S
Molecular Weight609.70 g/mol
Exact Mass609.19
IUPAC Name(4-nitrophenyl)methyl (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(tritylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H](NC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2[S@]1=O
InChIInChI=1S/C34H31N3O6S/c1-33(2)29(32(39)43-22-23-18-20-27(21-19-23)37(40)41)36-30(38)28(31(36)44(33)42)35-34(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-21,28-29,31,35H,22H2,1-2H3/t28-,29+,31-,44-/m1/s1
InChIKeyGARDVYYEZFBWJZ-RQMGFCFHSA-N
XLogP4.67
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.70
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(tritylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(tritylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 10941074) is (4-nitrophenyl)methyl (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(tritylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(tritylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(tritylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H](NC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2[S@]1=O.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(tritylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is GARDVYYEZFBWJZ-RQMGFCFHSA-N. The full InChI is InChI=1S/C34H31N3O6S/c1-33(2)29(32(39)43-22-23-18-20-27(21-19-23)37(40)41)36-30(38)28(31(36)44(33)42)35-34(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-21,28-29,31,35H,22H2,1-2H3/t28-,29+,31-,44-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(tritylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-nitrophenyl)methyl (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(tritylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 609.70 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(tritylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 10941074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).