(2R,5R,6R)-2-[(1,2-dichloro-3-oxo-3-phenoxy-2-phenylpropylidene)amino]-3,3-dimethyl-6-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C30H25Cl2N3O7S — CID 57248339

IUPAC(2R,5R,6R)-2-[(1,2-dichloro-3-oxo-3-phenoxy-2-phenylpropylidene)amino]-3,3-dimethyl-6-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N2[C@@]1(N=C(Cl)C(Cl)(C(=O)Oc1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C30H25Cl2N3O7S/c1-28(2)30(26(37)38,34-23(36)22(24(34)43-28)17-18-13-15-20(16-14-18)35(40)41)33-25(31)29(32,19-9-5-3-6-10-19)27(39)42-21-11-7-4-8-12-21/h3-16,22,24H,17H2,1-2H3,(H,37,38)/t22-,24-,29?,30+/m1/s1
InChIKeyJUEQHYLZAPPKGJ-VYVADFEQSA-N
MW642.52 g/mol
LogP5.61
Rot. Bonds9

About (2R,5R,6R)-2-[(1,2-dichloro-3-oxo-3-phenoxy-2-phenylpropylidene)amino]-3,3-dimethyl-6-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2R,5R,6R)-2-[(1,2-dichloro-3-oxo-3-phenoxy-2-phenylpropylidene)amino]-3,3-dimethyl-6-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 57248339) has the molecular formula C30H25Cl2N3O7S and a molecular weight of 642.52 g/mol. Its IUPAC name is (2R,5R,6R)-2-[(1,2-dichloro-3-oxo-3-phenoxy-2-phenylpropylidene)amino]-3,3-dimethyl-6-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5R,6R)-2-[(1,2-dichloro-3-oxo-3-phenoxy-2-phenylpropylidene)amino]-3,3-dimethyl-6-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID57248339
Molecular FormulaC30H25Cl2N3O7S
Molecular Weight642.52 g/mol
Exact Mass641.08
IUPAC Name(2R,5R,6R)-2-[(1,2-dichloro-3-oxo-3-phenoxy-2-phenylpropylidene)amino]-3,3-dimethyl-6-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N2[C@@]1(N=C(Cl)C(Cl)(C(=O)Oc1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C30H25Cl2N3O7S/c1-28(2)30(26(37)38,34-23(36)22(24(34)43-28)17-18-13-15-20(16-14-18)35(40)41)33-25(31)29(32,19-9-5-3-6-10-19)27(39)42-21-11-7-4-8-12-21/h3-16,22,24H,17H2,1-2H3,(H,37,38)/t22-,24-,29?,30+/m1/s1
InChIKeyJUEQHYLZAPPKGJ-VYVADFEQSA-N
XLogP5.61
TPSA139.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.52
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) (2R)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate
CID 134925468
(2S,5R,6R)-2-benzyl-3,3-dimethyl-6-[[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]methoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70538801
benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate
CID 169049067
(4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 66658771
(4-nitrophenyl)methyl (3S,6S)-3-chloro-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22808253
(4-nitrophenyl) 2-benzylsulfanylacetate
CID 14410541
benzyl (2S,5R)-6-chloro-6-[[chloro-(4-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54358261
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
(4-nitrophenyl) N-(2-methyl-1-phenylpropan-2-yl)carbamate
CID 59365414
2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(iodomethyl)-2-[(4-nitrophenyl)methyl]but-3-enoic acid
CID 150100000
(4-nitrophenyl)methyl 3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 20527715
(4-nitrophenyl)methyl (6S)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 22811450

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2-[(1,2-dichloro-3-oxo-3-phenoxy-2-phenylpropylidene)amino]-3,3-dimethyl-6-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2R,5R,6R)-2-[(1,2-dichloro-3-oxo-3-phenoxy-2-phenylpropylidene)amino]-3,3-dimethyl-6-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 57248339) is (2R,5R,6R)-2-[(1,2-dichloro-3-oxo-3-phenoxy-2-phenylpropylidene)amino]-3,3-dimethyl-6-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2R,5R,6R)-2-[(1,2-dichloro-3-oxo-3-phenoxy-2-phenylpropylidene)amino]-3,3-dimethyl-6-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2R,5R,6R)-2-[(1,2-dichloro-3-oxo-3-phenoxy-2-phenylpropylidene)amino]-3,3-dimethyl-6-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N2[C@@]1(N=C(Cl)C(Cl)(C(=O)Oc1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of (2R,5R,6R)-2-[(1,2-dichloro-3-oxo-3-phenoxy-2-phenylpropylidene)amino]-3,3-dimethyl-6-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is JUEQHYLZAPPKGJ-VYVADFEQSA-N. The full InChI is InChI=1S/C30H25Cl2N3O7S/c1-28(2)30(26(37)38,34-23(36)22(24(34)43-28)17-18-13-15-20(16-14-18)35(40)41)33-25(31)29(32,19-9-5-3-6-10-19)27(39)42-21-11-7-4-8-12-21/h3-16,22,24H,17H2,1-2H3,(H,37,38)/t22-,24-,29?,30+/m1/s1.
What are the key properties of (2R,5R,6R)-2-[(1,2-dichloro-3-oxo-3-phenoxy-2-phenylpropylidene)amino]-3,3-dimethyl-6-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2R,5R,6R)-2-[(1,2-dichloro-3-oxo-3-phenoxy-2-phenylpropylidene)amino]-3,3-dimethyl-6-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 642.52 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-2-[(1,2-dichloro-3-oxo-3-phenoxy-2-phenylpropylidene)amino]-3,3-dimethyl-6-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 57248339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).