(2S,5R,6R)-3,3-dimethyl-6-[[2-(3-nitropropanoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C19H22N4O7S — CID 22796515

IUPAC(2S,5R,6R)-3,3-dimethyl-6-[[2-(3-nitropropanoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)CC[N+](=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C19H22N4O7S/c1-19(2)14(18(27)28)23-16(26)13(17(23)31-19)21-15(25)12(10-6-4-3-5-7-10)20-11(24)8-9-22(29)30/h3-7,12-14,17H,8-9H2,1-2H3,(H,20,24)(H,21,25)(H,27,28)/t12?,13-,14+,17-/m1/s1
InChIKeyMHVQZGFUKCSFCB-DSZSVDOYSA-N
MW450.47 g/mol
LogP0.14
Rot. Bonds8

About (2S,5R,6R)-3,3-dimethyl-6-[[2-(3-nitropropanoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-3,3-dimethyl-6-[[2-(3-nitropropanoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22796515) has the molecular formula C19H22N4O7S and a molecular weight of 450.47 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-6-[[2-(3-nitropropanoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-3,3-dimethyl-6-[[2-(3-nitropropanoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22796515
Molecular FormulaC19H22N4O7S
Molecular Weight450.47 g/mol
Exact Mass450.12
IUPAC Name(2S,5R,6R)-3,3-dimethyl-6-[[2-(3-nitropropanoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)CC[N+](=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C19H22N4O7S/c1-19(2)14(18(27)28)23-16(26)13(17(23)31-19)21-15(25)12(10-6-4-3-5-7-10)20-11(24)8-9-22(29)30/h3-7,12-14,17H,8-9H2,1-2H3,(H,20,24)(H,21,25)(H,27,28)/t12?,13-,14+,17-/m1/s1
InChIKeyMHVQZGFUKCSFCB-DSZSVDOYSA-N
XLogP0.14
TPSA158.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 50.14
H-Bond Donors ≤ 53
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'}

Analyze (2S,5R,6R)-3,3-dimethyl-6-[[2-(3-nitropropanoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2R,5S,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-(pentanoylamino)-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 164679926
6-[[2-[(2-amino-2-phenylacetyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10096771
(2S,5R,6R)-3,3-dimethyl-6-[[2-[[2-(oxamoylamino)acetyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22797733
6-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10647783
(2S,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[3-(2H-triazol-4-yl)propanoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 166736421
CID 71538846
CID 71538846
(2S,5R,6R)-6-[[(2R)-2-[3-(4-hydroxy-3-iodophenyl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 138319172
(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-(2-methylprop-2-enoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10054550
(2S,5R,6R)-6-[[2-[[2-(1,2-diaminoethylideneamino)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54202711
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22822014
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-[(2-pyren-1-ylacetyl)amino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 102182209
(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

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-3,3-dimethyl-6-[[2-(3-nitropropanoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-3,3-dimethyl-6-[[2-(3-nitropropanoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22796515) is (2S,5R,6R)-3,3-dimethyl-6-[[2-(3-nitropropanoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-3,3-dimethyl-6-[[2-(3-nitropropanoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-3,3-dimethyl-6-[[2-(3-nitropropanoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)CC[N+](=O)[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-3,3-dimethyl-6-[[2-(3-nitropropanoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is MHVQZGFUKCSFCB-DSZSVDOYSA-N. The full InChI is InChI=1S/C19H22N4O7S/c1-19(2)14(18(27)28)23-16(26)13(17(23)31-19)21-15(25)12(10-6-4-3-5-7-10)20-11(24)8-9-22(29)30/h3-7,12-14,17H,8-9H2,1-2H3,(H,20,24)(H,21,25)(H,27,28)/t12?,13-,14+,17-/m1/s1.
What are the key properties of (2S,5R,6R)-3,3-dimethyl-6-[[2-(3-nitropropanoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-3,3-dimethyl-6-[[2-(3-nitropropanoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 450.47 g/mol, XLogP of 0.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-3,3-dimethyl-6-[[2-(3-nitropropanoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22796515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).