(4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(acetylcarbamoyloxymethyl)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C26H27N5O9S — CID 70489758

IUPAC(4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(acetylcarbamoyloxymethyl)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)NC(=O)OC[C@]1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H27N5O9S/c1-14(32)28-25(36)40-13-26(2)20(24(35)39-12-15-8-10-17(11-9-15)31(37)38)30-22(34)19(23(30)41-26)29-21(33)18(27)16-6-4-3-5-7-16/h3-11,18-20,23H,12-13,27H2,1-2H3,(H,29,33)(H,28,32,36)/t18-,19-,20+,23-,26+/m1/s1
InChIKeyNDQNSFDTFGYRBB-MOQWDAKKSA-N
MW585.60 g/mol
LogP1.14
Rot. Bonds9

About (4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(acetylcarbamoyloxymethyl)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(acetylcarbamoyloxymethyl)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70489758) has the molecular formula C26H27N5O9S and a molecular weight of 585.60 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(acetylcarbamoyloxymethyl)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(acetylcarbamoyloxymethyl)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70489758
Molecular FormulaC26H27N5O9S
Molecular Weight585.60 g/mol
Exact Mass585.15
IUPAC Name(4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(acetylcarbamoyloxymethyl)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)NC(=O)OC[C@]1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H27N5O9S/c1-14(32)28-25(36)40-13-26(2)20(24(35)39-12-15-8-10-17(11-9-15)31(37)38)30-22(34)19(23(30)41-26)29-21(33)18(27)16-6-4-3-5-7-16/h3-11,18-20,23H,12-13,27H2,1-2H3,(H,29,33)(H,28,32,36)/t18-,19-,20+,23-,26+/m1/s1
InChIKeyNDQNSFDTFGYRBB-MOQWDAKKSA-N
XLogP1.14
TPSA200.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.60
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(acetylcarbamoyloxymethyl)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

(4-nitrophenyl)methyl (2S,5R)-6-[(2-chloroacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70541015
(4-nitrophenyl)methyl (5R)-3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70553395
benzyl (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride
CID 70464138
(4-nitrophenyl)methyl (2R,3S,6R)-3-(acetylcarbamoyloxy)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70489905
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-(hydroxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 170454754
(4-nitrophenyl)methyl (6R)-3-bromo-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70406018
methyl (2S,5R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 173418563
(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
(4-nitrophenyl)methyl (6S)-3-iodo-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54201402
(5S,6S)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 16760290
(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23566
(2R,5R,6R)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 40540704

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(acetylcarbamoyloxymethyl)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(acetylcarbamoyloxymethyl)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70489758) is (4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(acetylcarbamoyloxymethyl)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(acetylcarbamoyloxymethyl)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(acetylcarbamoyloxymethyl)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)NC(=O)OC[C@]1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(acetylcarbamoyloxymethyl)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is NDQNSFDTFGYRBB-MOQWDAKKSA-N. The full InChI is InChI=1S/C26H27N5O9S/c1-14(32)28-25(36)40-13-26(2)20(24(35)39-12-15-8-10-17(11-9-15)31(37)38)30-22(34)19(23(30)41-26)29-21(33)18(27)16-6-4-3-5-7-16/h3-11,18-20,23H,12-13,27H2,1-2H3,(H,29,33)(H,28,32,36)/t18-,19-,20+,23-,26+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(acetylcarbamoyloxymethyl)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(acetylcarbamoyloxymethyl)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 585.60 g/mol, XLogP of 1.14, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,3R,5R,6R)-3-(acetylcarbamoyloxymethyl)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70489758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).